Cannabidiol

HCID 644019

Basic information

CAS
13956-29-1
Standard SMILES
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey
QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Molecular formula
C21H30O2
Average molar mass
314.5 g/mol

Overview

Cannabidiol is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as an antimicrobial agent and a plant metabolite. It is a member of resorcinols, a phytocannabinoid and an olefinic compound.

Names & identifiers

Preferred name
Cannabidiol
IUPAC
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
English name
CANNABIDIOL
Molecular formula
C21H30O2
Molecular weight
314.46

Names & synonyms

cannabidiol13956-29-1(-)-Cannabidiol(-)-trans-CannabidiolEpidiolexGWP42003-Pdelta1(2)-trans-CannabidiolCARDIOLRXcannabidiolum(-)-trans-2-p-Mentha-1,8-dien-3-yl-5-pentylresorcinol19GBJ60SN5CHEBI:69478
Show more names
CBDCBD IsolateCBD oilcannabidiol (CBD)CBD isolate powder2-[(1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-YL]-5-PENTYL-1,3-BENZENEDIOLC07578CBD crystal
DTXSID00871959BTX-1204BTX-1503GWP42003GWP-42003-PGWP-42003(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol1,3-Benzenediol, 2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1R-trans)-

Database identifiers

CAS
13956-29-1、3556-78-3
PubChem CID
644019
DTXSID
DTXSID00871959
ChEMBL
CHEMBL190461
ChEBI
CHEBI:69478
UNII
19GBJ60SN5、QJ36T2J3TS
EC Number
689-176-3、952-348-6
Nikkaji
J10.356J

Properties

Computed structural properties

XLogP
6.5
Topological polar surface area
40.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
6
Heavy atoms
23

Experimental & physicochemical properties

Chemical ClassesStimulant
DrugsDEA NFLIS-Drug Category -> Cannabinoids
LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Other aromatic polyketides [PK1312]
Dietary Ingredients · 2 items

Cannabidiol (CBD)

CBD (cannabidiol)

Human Drugs · 5 items

Breast feeding; Lactation; Milk, Human; Anticonvulsants; Cannabinoids

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine (Orphan designations)

FDA approved drugs -> Active ingredient

Pharmaceuticals

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
62 · 62-63°C
alpha
27 · D27 -125° (0.066 g in 5 ml 95% ethanol); D18 -129° (c = 0.45 in ethanol)
Boiling point
2 · bp2 187-190° (bath temp 220°); bp0.001 130°
Density
440 · d440 1.040
refractive index
20 · nD20 1.5404
Flash point
11 °C · 11 °C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (41.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P304+P340, P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 36 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationCannabidiol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (41.7%)

Toxicology

Hepatotoxicity · 1 item

In prelicensure studies, serum aminotransferase elevations arose during cannabidiol therapy for epilepsy in 34% to 47% of patients compared to 18% of controls who were receiving other anticonvulsant medications. Elevations above 3 times ULN occurred in 13% of cannabidiol treated compared to 1% on placebo. ALT and AST elevations were more frequent with higher doses and were particularly common (and sometimes delayed) in patients who were receiving valproate and clobazam. The aminotransferase elevations typically arose within the first two months of treatment and were transient, mild-to-moderate in severity, and not associated with symptoms or jaundice. There have been no convincing reports of clinically apparent liver injury with jaundice attributable to prescription forms of cannabidiol, but it has had very limited general use.

Drug Induced Liver Injury · 6 items

Drug Induced Liver Injury Rank (DILIrank 2.0)

Cannabidiol

Ambiguous-DILI-concern

3

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Safety data

wgk
1
rtecs
VH1600000
ridadr
UN 1230 3/PG 2
risk_code
11-23/24/25-39/23/24/25
Signal word
Danger
Symbol(GHS)
GHS02,GHS06,GHS08

Chemistry & industry

Pharmacology

ATC Code · 2 items

N - Nervous system

QN - Nervous system

Pharmacodynamics · 1 item

Although the exact mechanism and magnitude of effects of THC and CBD are not fully understood, CBD has been shown to have analgesic, anticonvulsant, muscle relaxant, anxiolytic, neuroprotective, anti-oxidant, and anti-psychotic activity. This wide variety of effects is likely due to it's complex pharmacological mechanisms. In addition to binding to CB1 and CB2 receptors of the endocannabinoid system, there is evidence that CBD activates 5-HT1A serotonergic and TRPV1–2 vanilloid receptors, antagonizes alpha-1 adrenergic and µ-opioid receptors, inhibits synaptosomal uptake of noradrenaline, dopamine, serotonin and gaminobutyric acid and cellular uptake of anandamide, acts on mitochondria Ca2 stores, blocks low-voltage-activated (T-type) Ca2 channels, stimulates activity of the inhibitory glycine-receptor, and inhibits activity of fatty amide hydrolase (FAAH).

Mechanism of Action · 1 item

The exact mechanism of action of CBD and THC is not currently fully understood. However, it is known that CBD acts on cannabinoid (CB) receptors of the endocannabinoid system, which are found in numerous areas of the body, including the peripheral and central nervous systems, including the brain. The endocannabinoid system regulates many physiological responses of the body including pain, memory, appetite, and mood. More specifically, CB1 receptors can be found within the pain pathways of the brain and spinal cord where they may affect CBD-induced analgesia and anxiolysis, and CB2 receptors have an effect on immune cells, where they may affect CBD-induced anti-inflammatory processes. CBD has been shown to act as a negative allosteric modulator of the cannabinoid CB1 receptor, the most abundant G-Protein Coupled Receptor (GPCR) in the body. Allosteric regulation of a receptor is achieved through the modulation of the activity of a receptor on a functionally distinct site from the agonist or antagonist binding site. The negative allosteric modulatory effects of CBD are therapeutically important as direct agonists are limited by their psychomimetic effects while direct antagonists are limited by their depressant effects.

Biological Half-LifeThe CBD component of sublingual Sativex was found to have a half life (t1/2) of 1.44hr, while buccal Sativex was found to have a half life (t1/2) of 1.81hr.
Metabolism/Metabolites · 1 item

THC and CBD are metabolized in the liver by a number of cytochrome P450 isoenzymes, including CYP2C9, CYP2C19, CYP2D6 and CYP3A4. They may be stored for as long as four weeks in the fatty tissues from which they are slowly released at sub-therapeutic levels back into the blood stream and metabolized via the renal and biliary systems. The main primary metabolite of CBD is 7-hydroxy-cannabidiol.

FDA Pharmacological Classification · 6 items

19GBJ60SN5

CANNABIDIOL

Chemical Structure [CS] - Cannabinoids

Mechanisms of Action [MoA] - Cytochrome P450 2C8 Inhibitors

Mechanisms of Action [MoA] - Cytochrome P450 2C9 Inhibitors

Mechanisms of Action [MoA] - Cytochrome P450 2C19 Inhibitors

Uses & manufacturing

Use ClassificationPharmaceuticals
Applications · 2 items

DescriptionCannabidiol (CRM) (Item No. ISO60156) is a certified reference material categorized as a phytocannabinoid. Unlike Δ9-THC (Item Nos. ISO60157 | 12068), cannabidiol is non-psychoactive. This product is intended for research and forensic applications.

UsesMajor non-psychoactive constituent of Cannabis. Exhibits multiple bioactivities including anticonvulsant, anxiolytic and anti-inflammatory effects. The (+)-isomers were more active than the (-)-isomers.

Upstream & downstream products

Downstream products

Additional notes

DefinitionChEBI: An cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4.

Related reactions

5 records

Compound notes

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