Vavain
PubChem CID: 10472650
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| Compound Synonyms | Vavain, 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one, SCHEMBL571702, 5,3'-dihydroxy-7,4',5'-trimethoxyisoflavone, 5,5'-dihydroxy-7,3',4'-trimethoxyisoflavone, 199996-77-5 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIIFCUFZMOWDHR-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.68 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.683 |
| Compound Name | Vavain |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5388778000000007 |
| Inchi | InChI=1S/C18H16O7/c1-22-10-6-12(19)16-14(7-10)25-8-11(17(16)21)9-4-13(20)18(24-3)15(5-9)23-2/h4-8,19-20H,1-3H3 |
| Smiles | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C(=C3)OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceiba Pentandra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Scheffleri (Plant) Rel Props:Source_db:cmaup_ingredients