7-O-Methyltectorigenin
PubChem CID: 5487785
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| Compound Synonyms | 7-O-Methyltectorigenin, 1096-58-8, 4',5-Dihydroxy-6,7-dimethoxyisoflavone, 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one, Isoflavone, 4',5-dihydroxy-6,7-dimethoxy-, CHEBI:70033, 5,4'-Dihydroxy-6,7-dimethoxyisoflavone, 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, CHEMBL1689286, DTXSID30148989, 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, LMPK12050388, Q27138374 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccOC))cccc6O))c=O)cco6))cccccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDKYUORVNMYEIK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.496 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.479 |
| Synonyms | 5-4’-dihydroxy-6,7-dimethoxy isoflavone (7-o-methyltectoriginin), 7-methyltectorigenin (5,4'-dihydroxy-6,7-dimethoxyisoflavone), 7-o-methyltectorigenin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 7-O-Methyltectorigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| 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 | -3.472499208695652 |
| Inchi | InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O)OC |
| Nring | 3.0 |
| 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 Crotalaria Lachnophora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Spinosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Garcinia Nervosa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all