Sativol
PubChem CID: 3084009
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| Compound Synonyms | Sativol, 7331-58-0, 8,12-Dihydroxy-7-methoxycoumestan, 4,9-Dihydroxy-3-methoxycoumestan, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 4,9-dihydroxy-3-methoxy-, DTXSID10223546, CHEBI:174834, LMPK12090036, 4,9-dihydroxy-3-methoxy-[1]benzouro[3,2-c]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccccc6O))oc=O)cc6occ5cccc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of alfalfa (Medicago sativa). Sativol is found in alfalfa, saffron, and pulses. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,9-dihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLRNDYZYIUVEDH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.563 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.348 |
| Synonyms | 4,9-Dihydroxy-3-methoxycoumestan, 8,12-Dihydroxy-7-methoxycoumestan, Sativol, sativol |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Sativol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2172681818181825 |
| Inchi | InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lotus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all