3-(2,4-Dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
PubChem CID: 596401
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| Compound Synonyms | Sativan, 71831-00-0, 3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, 7-hydroxy-2',4'-dimethoxyisoflavan, 2'-O-Methylvestitol, 3-(2,4-Dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol, 56701-26-9, TUXCLJQCYVCGDW-UHFFFAOYSA-N, 2H-1-Benzopyran-7-ol, 3-(2,4-dimethoxyphenyl)-3,4-dihydro-, AKOS040762304, 3-(2,4-Dimethoxyphenyl)-7-chromanol #, DB-324219 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccOC))ccc6CCOccC6)cccc6)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | Sativan, also known as sativin or (-)-sativan, is a member of the class of compounds known as 4'-o-methylated isoflavonoids. 4'-o-methylated isoflavonoids are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Sativan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sativan can be found in pulses, which makes sativan a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | TUXCLJQCYVCGDW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (-)-Sativan, 2'-O-Methylvestitol, 7-Hydroxy-2',4'-dimethoxyisoflavan, Sativin, Sativin (alfalfa), Sativan, sativan, sativin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 3-(2,4-Dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol |
| Kingdom | Organic compounds |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 4'-O-methylated isoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:ISBN:9788172362461