Santal
PubChem CID: 9926336
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| Compound Synonyms | Santal, 529-60-2, 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one, 5,3',4'-Trihydroxy-7-methoxyisoflavone, SCHEMBL2313317, CHEBI:174860, LMPK12050346, FS65390, 3',4',5-trihydroxy-7-methoxyisoflavone, 7-Methoxy-3',4',5-trihydroxyisoflavone, Orobol-7-methyl ether |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccO)ccc6)occc6=O))cccccc6)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Pterocarpus soyauxii. Santal is found in green vegetables. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEYQBKYISMRWQB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.562 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.622 |
| Synonyms | 3',4',5-Trihydroxy-7-methoxyisoflavone, 5,3',4'-Trihydroxy-7-methoxyisoflavone, Santal, santal |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Santal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.273331018181818 |
| Inchi | InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylisoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Dalbergioides (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Senna Alata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089