2-(3,4-Dihydroxyphenyl)-6-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-5,7-dihydroxychromen-4-one
PubChem CID: 21576576
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| Compound Synonyms | SCHEMBL19665244 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-6-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCPZVNMTXCALPA-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.682 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.342 |
| Compound Name | 2-(3,4-Dihydroxyphenyl)-6-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.547592883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13-5-4-8-25(2,3)16(13)10-15-18(27)11-22-23(24(15)30)20(29)12-21(31-22)14-6-7-17(26)19(28)9-14/h6-7,9,11-12,16,26-28,30H,1,4-5,8,10H2,2-3H3 |
| Smiles | CC1(CCCC(=C)C1CC2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)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