Dalversinol A
PubChem CID: 11235596
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| Compound Synonyms | dalversinol A, 3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 3-(2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL463094, 671791-93-8 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRYKGMZZXKREMN-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.531 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.629 |
| Compound Name | Dalversinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.252408212903226 |
| Inchi | InChI=1S/C25H28O6/c1-6-25(4,5)17-9-15(19(27)10-20(17)28)16-12-31-24-14(8-7-13(2)3)18(26)11-21(29)22(24)23(16)30/h6-7,9-11,16,26-29H,1,8,12H2,2-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=CC(=C(C=C3O)O)C(C)(C)C=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients