(S)-8-Prenylphaseollinisoflavan
PubChem CID: 15228660
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| Compound Synonyms | (S)-8-Prenylphaseollinisoflavan, CHEBI:175140, 6-[7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | CC=CCccO)cccc6OCCC6)cccccc6O))C=CCO6)C)C))))))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Glycyrrhiza glabra (licorice). (S)-8-Prenylphaseollinisoflavan is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1COC2CCC(C3COC4CCCCC4C3)CC2C1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoisoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cc(C3COc4ccccc4C3)ccc2OC1 |
| Inchi Key | PPYSNAHBRHGTLI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | phaseollinisoflavan,8-prenyl |
| Substituent Name | Pyranoisoflavonoid, Hydroxyisoflavonoid, Isoflavanol, Isoflavan, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Benzopyran, Chromane, Alkyl aryl ether, Benzenoid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC=CC, cO, cOC |
| Compound Name | (S)-8-Prenylphaseollinisoflavan |
| Kingdom | Organic compounds |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| 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/C25H28O4/c1-15(2)5-7-19-21(26)9-6-16-13-17(14-28-24(16)19)18-8-10-22-20(23(18)27)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OCC(C2)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoisoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776