Lotisoflavan
Basic information
- CAS
77370-02-6- Standard SMILES
COc1cc(OC)c2c(c1)OCC(c1ccc(O)cc1O)C2- InChIKey
ITRZCICEVGLQFO-UHFFFAOYSA-N- Molecular formula
- C17H18O5
- Average molar mass
- 302.32 g/mol
- Monoisotopic mass
- 302.11542367
Overview
Lotisoflavan is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It is functionally related to an isoflavan.
Names & identifiers
- Preferred name
- Lotisoflavan
- IUPAC
- 4-(5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
- English name
- lotisoflavan
- Molecular formula
- C17H18O5
- Molecular weight
- 302.32
Names & synonyms
Lotisoflavan77370-02-62',4'-Dihydroxy-5,7-dimethoxyisoflavan4-(5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,3-diolCHEBI:6543DTXSID90331956LMPK120800485,7-Dimethoxy-2?,4?-dihydroxyisoflavanXL1618064-(5,7-dimethoxychroman-3-yl)benzene-1,3-diolQ27107235
Show more names
1,3-Benzenediol, 4-(3,4-dihydro-5,7-dimethoxy-2H-1-benzopyran-3-yl)- (9CI)
4- (3, 4- Dihydro- 5, 7- dimethoxy- 2H- 1- benzopyran- 3- yl) -1, 3- benzenediol
Database identifiers
- CAS
77370-02-6- PubChem CID
- 442805
- DTXSID
DTXSID90331956- ChEBI
CHEBI:6543- Nikkaji
- J2.773.266F
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]
Physicochemical properties
- Boiling point
- 500 · 500.0±45.0 °C(Predicted)
- Density
- 1.279 · 1.279±0.06 g/cm3(Predicted)
- pka
- 9 · 9+-.0.40(Predicted)
Chemistry & industry
Applications
UsesLotisoflavan is phytoalexin; which means it is an antimicrobial produced by plant tissues from fungus-inoculated Lotus.
Additional notes
DefinitionChEBI: Lotisoflavan is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It is functionally related to an isoflavan.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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