Sinomenine

HCID 5459308CAS 115-53-7

Grundinformationen

Standard-SMILES
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIKey
INYYVPJSBIVGPH-QHRIQVFBSA-N
Summenformel
C19H23NO4
Durchschnittliche Molmasse
329,4 g/mol
Monoisotopische Masse
329,16270822

Überblick

Sinomenine is a morphinane alkaloid.

Namen und Bezeichner

Bevorzugter Name
Sinomenine
IUPAC
(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Englischer Name
Sinomenine
Summenformel
C19H23NO4
Molmasse
329.39

Namen und Synonyme

Sinomenine115-53-7KukolineCucolineCoculineSabianine A63LT81K70N(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-onemorphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9alpha,13alpha,14alpha)-cuculine(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-oneRefChem:183169
Weitere Namen anzeigen
SNMSabiaineASinomenine I
4-hydroxy-3,7-dimethoxy-17-methylmorphin-7-en-6-one204-094-6CCRIS 1550SINOMENIN(9alpha,13alpha,14alpha)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-oneCHEMBL248095(1R,9S,10R)-3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one(4bR,8aS,9S)-4-hydroxy-3,7-dimethoxy-11-methyl-9,10-dihydro-5H-9,4b-(epiminoethano)phenanthren-6(8aH)-one

Datenbank-Bezeichner

CAS
115-53-7
PubChem CID
5459308
DTXSID
DTXSID00871595
ChEMBL
CHEMBL248095
ChEBI
CHEBI:9163
UNII
63LT81K70N
EC Number
204-094-6
Nikkaji
J5.269H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,2
Polarare Oberfläche (TPSA)
59 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
2
Schwere Atome
24

Experimentelle und physikochemische Eigenschaften

Collision Cross Section164.01 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt
180 °C · 180 °C (dec.)(lit.)
Siedepunkt
466.98 °C · 466.98°C (rough estimate)
Dichte
1.2012 · 1.2012 (rough estimate)
Brechungsindex
1.5 · 1.5000 (estimate)
storage temp.
4 °C · Store at +4°C
Löslichkeit
65 mg/mL · Soluble to 65 mg/mL (197.33 mM) in DMSO

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

F
9
wgk
3
ridadr
1544
hs_code
29399990
RTECS-Nr.
QD2170000
risk_code
45-46-23/24/25-36/37/38-20/21/22-48/20/22-40-22-63

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationDrugs that are used to treat RHEUMATOID ARTHRITIS.
Anwendungen · 3 Einträge

BeschreibungIsolated by Ohta from Cocculus diversifolius DC., this alkaloid forms colourless crystals from MeOH. It is stated to possess a powerful reflex action and to be aspasm stimulant, finally causing paralysis and death in toxic doses. It is also said to suppress the hypotensive action of dihydroxyphenylethanolethylamine.

HistoryThe chemical structure of sinomenine is composed of four rings, A, B, C, and D, similar to the structure of morphine. Ring A is a benzene ring, and ring B is a half-chair-shaped, six-member ring. The C ring is a twisted-chair-type, sixmember ring that has an a, β-unsaturated ketone structure attached to the B ring. The D ring is a nitrogen-containing, sixmember ring under the B ring. Its structure is shown below; the current structural modification of sinomenine is mainly focused on the A/C active group. Based on the transformation of the A ring, it was found that the 1-substituted formyl derivative of sinomenine showed the strongest inhibitory effect on the inflammatory response of the mouse ear. The 4-substituted p-chlorobenzoyl-sinomenine has the strongest anti-inflammatory and analgesic activity. The biotransformation and chemical synthesis were also used to prepare the di-sinomenine derivatives linked by carbon and carbon, which was stronger than that of sinomenine and had a strong inhibitory effect on cell inflammatory factors. Sinomenine derivatives of the C ring with a pyrazine ring have a strong inhibitory effect on T, B lymphocyte proliferation reaction, which can be used for the preparation of immunomodulatory drugs. The transformation of C ring carbonyl yielded a series of shift alkali derivatives, with strong anti-inflammatory and analgesic effects. These attempts are important for the development of new drugs.

Verwendenweak abortifacient, immunosuppressant, analgesic, antiinflammatory; LD50 (po) 580 mg/kg; (ip) 285 mg/kg(mouse)

Anbieter50 Anbieter

北京华美互利生物化工010-56205725 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
南宁赛菲尔生物科技有限公司18877121284;15078879878

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