2-(3,4-dihydroxyphenyl)-6-[[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-5-hydroxy-3,7-dimethoxychromen-4-one
PubChem CID: 132497337
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| Compound Synonyms | CHEMBL4096267 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-6-[[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-5-hydroxy-3,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C27H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEOBQVRUACXYKE-KRWDZBQOSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.837 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.635 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-6-[[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-5-hydroxy-3,7-dimethoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.108621294117648 |
| Inchi | InChI=1S/C27H30O7/c1-14-7-6-10-27(2,3)17(14)12-16-20(32-4)13-21-22(23(16)30)24(31)26(33-5)25(34-21)15-8-9-18(28)19(29)11-15/h8-9,11,13,17,28-30H,1,6-7,10,12H2,2-5H3/t17-/m0/s1 |
| Smiles | CC1(CCCC(=C)[C@@H]1CC2=C(C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients