(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan
PubChem CID: 14353659
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| Compound Synonyms | 3',8-Dihydroxyvestitol, (3R)-3',8-Dihydroxyvestitol, 122587-87-5, (3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan, CHEMBL1089729, LMPK12080042, FS-8456, 2',3',7,8-tetrahydroxy-4'-methoxyisoflavan, 3-(2,3-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,3-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | True |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPAJYCPZCVWTTL-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.403183963636364 |
| Inchi | InChI=1S/C16H16O6/c1-21-12-5-3-10(13(18)15(12)20)9-6-8-2-4-11(17)14(19)16(8)22-7-9/h2-5,9,17-20H,6-7H2,1H3 |
| Smiles | COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients