Unanisoflavan
PubChem CID: 15838234
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| Compound Synonyms | Unanisoflavan, 3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-chromen-7-ol, 3-(3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl)-3,4-dihydro-2H-chromen-7-ol, CHEBI:186260, LMPK12080009, 61186-60-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | C=CCcccCCOccC6)cccc6)O)))))))))ccc6OC)))O))OC))))))C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-chromen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | VNLILVLACYXYJO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | unanisoflavan |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | Unanisoflavan |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3 |
| Smiles | CC(C)(C=C)C1=C(C(=C(C(=C1)C2CC3=C(C=C(C=C3)O)OC2)OC)O)OC |
| 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 Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788187748090