Isosativan
PubChem CID: 591624
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| Compound Synonyms | Isosativan, 60102-29-6, 2'-Hydroxy-7,4'-dimethoxyisoflavan, 5-Methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol, 3722-59-6, 5-methoxy-2-[(3r)-7-methoxy-3,4-dihydro-2h-chromen-3-yl]phenol, 2'-Isoflavanol, 4',7-dimethoxy-, CHEBI:174740, FWAWTPASGRNXTO-UHFFFAOYSA-N, DTXSID101179689, 2'-hydroxy-4',7-dimethoxyisoflavan, 2-(3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxyphenol, LMPK12080030, 5-Methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol #, 2-[(R)-3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl]-5-methoxyphenol, Phenol, 2-(3,4-dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxy- |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Phytoalexin of Trifolium subspecies Isosativan is found in pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWAWTPASGRNXTO-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.561 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.67 |
| Synonyms | 2'-Hydroxy-4',7-dimethoxyisoflavan, 2'-Hydroxy-7,4'-dimethoxyisoflavan, Isosativan |
| Compound Name | Isosativan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.893884542857143 |
| Inchi | InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(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)OC)OC2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7-O-methylated isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients