Basic information
- CAS
57103-57-8- Standard SMILES
CC1(C)C=Cc2c(ccc3c2OC[C@@]2(O)c4ccc(O)cc4O[C@@H]32)O1- InChIKey
YIFYYPKWOQSCRI-AZUAARDMSA-N- Molecular formula
- C20H18O5
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.11542368
Overview
Glyceollin is an organic heteropentacyclic compound.
Names & identifiers
- Preferred name
- Glyceollin I
- IUPAC
- (2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol
- English name
- Glyceolin
- Molecular formula
- C20H18O5
- Molecular weight
- 338.35392
Names & synonyms
glyceollin I(-)-Glyceollin I57103-57-8DTXSID10205726(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diolRefChem:663202DTXCID4012821717,17-dimethyl-3,12,18-trioxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diolGlyceollin6461TV6UCH66241-09-6
Show more names
(-) - glyceollin IUNII-6461TV6UCHGlyceollinsGlyceolin(6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diolUNII-Y43CLK47ROC01701Y43CLK47RO
Database identifiers
- CAS
57103-57-8、66241-09-6- PubChem CID
- 162807
- DTXSID
DTXSID10205726- ChEMBL
CHEMBL1774987- ChEBI
CHEBI:16470- UNII
- 6461TV6UCH
- EC Number
- 694-411-8
- Nikkaji
- J193.292F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 574
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Pterocarpans [PK1207]
Physicochemical properties
- FDA UNII
- 43 CLK47RO · Y43CLK47RO
Safety & regulation
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Additional notes
DefinitionChEBI: Glyceollin is an organic heteropentacyclic compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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