Basic information
- CAS
20878-97-1- Standard SMILES
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O- InChIKey
NUNFZNIXYWTZMW-LLVKDONJSA-N- Molecular formula
- C17H18O5
- Average molar mass
- 302.32 g/mol
- Monoisotopic mass
- 302.11542367
Overview
Mucronulatol is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It is functionally related to a (S)-isoflavan.
Names & identifiers
- Preferred name
- (-)-Mucronulatol
- IUPAC
- (3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
- English name
- [S,(-)]-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-ol
- Molecular formula
- C17H18O5
- Molecular weight
- 302.32
Names & synonyms
Mucronulatol(-)-Mucronulatol20878-97-1CHEBI:7014Mucronulatol, (-)-(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol68RB5EFR8DDTXSID70331959RefChem:159982DTXCID00283053(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-olCHEMBL253474
Show more names
SCHEMBL31146844LMPK12080024[S,(-)]-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-olQ27107401(3S)-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-ol(3S)-3-(2,4-Dimethoxy-3-oxidanyl-phenyl)-3,4-dihydro-2H-chromen-7-ol2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-, (3S)-
Database identifiers
- CAS
20878-97-1- PubChem CID
- 442811
- DTXSID
DTXSID70331959- ChEMBL
CHEMBL253474- ChEBI
CHEBI:7014- UNII
- 68RB5EFR8D
- Nikkaji
- J16.462C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 363
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavans [PK1208]
Chemistry & industry
Suppliers1 total
CLEARSYNTH LABS LTD.+91-22-45045900 · [email protected]
Additional notes
DefinitionChEBI: A methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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