Neohydnocarpin
Basic information
- CAS
71417-57-7- Standard SMILES
COc1cc([C@H]2c3cc(O)c(O)cc3-c3oc4cc(O)cc(O)c4c(=O)c3[C@H]2CO)ccc1O- InChIKey
MDUXUIQALBEIGB-QKKBWIMNSA-N- Molecular formula
- C25H20O9
- Average molar mass
- 464.4 g/mol
- Monoisotopic mass
- 464.11073221
Overview
structure given in first source; isolated from Hydnocarpus wightiana seeds
Names & identifiers
- Preferred name
- Neohydnocarpin
- IUPAC
- (5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
- English name
- neohydnocarpin
- Molecular formula
- C25H20O9
- Molecular weight
- 464.4209
Names & synonyms
Neohydnocarpin71417-57-7DTXSID10221608(5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one(5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo(c)xanthen-7-oneRefChem:165259DTXCID00144099cis-(-)-5,6-Dihydro-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-7H-benzo(c)xanthen-7-one(5S,6S)-2,3,8,10-Tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydro-7H-benzo[c]xanthen-7-one7H-Benzo(c)xanthen-7-one, 5,6-dihydro-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-, cis-(-)-
Database identifiers
- CAS
71417-57-7- PubChem CID
- 5487008
- DTXSID
DTXSID10221608- ChEMBL
CHEMBL489355
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 814
Physicochemical properties
- LogP
- 1.234 · 1.234 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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