Isosilandrin A
Basic information
- CAS
848420-95-1- Standard SMILES
COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O- InChIKey
GCUMQFLUDKFIJH-DNVKUUNQSA-N- Molecular formula
- C25H22O9
- Average molar mass
- 466.4 g/mol
- Monoisotopic mass
- 466.12638228
Names & identifiers
- Preferred name
- Isosilandrin A
- IUPAC
- (2S)-5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Names & synonyms
Isosilandrin ADTXSID20858702848420-95-1(2S)-5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydrochromen-4-oneRefChem:350119DTXCID70809441CHEMBL89691(2S)-5,7-Dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one
Database identifiers
- CAS
848420-95-1- PubChem CID
- 6550409
- DTXSID
DTXSID20858702- ChEMBL
CHEMBL89691- Nikkaji
- J1.382.208E
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 718
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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