Basic information
- CAS
25166-14-7- Standard SMILES
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O- InChIKey
BVKQRAYKLBRNIK-HYBUGGRVSA-N- Molecular formula
- C25H20O10
- Average molar mass
- 480.4 g/mol
- Monoisotopic mass
- 480.10564683
Overview
2,3-Dehydrosilybin has been reported in Silybum marianum with data available.
Names & identifiers
- Preferred name
- Dehydrosilybin
- IUPAC
- 3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
- English name
- 2,3-Dehydrosilybin A
- Molecular formula
- C25H20O10
- Molecular weight
- 480.42
Names & synonyms
25166-14-7YT9LPK42UUDehydrosilybinDTXSID60858706RefChem:585663DTXCID708094463,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one2,3-Dehydrosilybin3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one2,3-Dehydrosilybin A2,3-Dehydrosilybin A3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4H-chromen-4-one
Show more names
Dehydrosilybin A2,3-Dehydrosilybin A-RM2,3-Dehydrosilybin A (Standard)4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-
CHEMBL315670orb1991552orb3139118HY-N12360AKOS040735208CS-0898993T1252022-((2R,3R)-2-(Hydroxymethyl)-3-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1,4-benzodioxin-6-yl)-3,5,7-tris(oxidanyl)chromen-4-one
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 816
Physicochemical properties
- Major Application
- food and beverages
- InChIKey
- VZKSREXUUQNNGD-XPTUZCQZSA-N
- SMILES
- O1[C@@H]([C@H](Oc3c1ccc(c3)C4Oc5c(c(cc(c5)O)O)C(=O)C4=O)c2cc(c(cc2)O)OC)CO
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312+P330-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
Synthetic or natural substances which are given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent.
Applications
Usesfood and beverages
Upstream & downstream products
Upstream raw materials
Suppliers15 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
成都仪睿生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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