Isoflavan
PubChem CID: 500472
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| Compound Synonyms | isoflavan, 4737-26-2, 3-phenylchromane, 3-phenyl-3,4-dihydro-2H-chromene, CHEBI:38740, 3-Phenylchroman, SCHEMBL577507, CHEMBL1957039, NNQSGBRGJHSRFN-UHFFFAOYSA-N, DTXSID001318654, 2H-1-Benzopyran, 3,4-dihydro-3-phenyl-, Q27104450 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | cccccc6))CCOccC6)cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenyl-3,4-dihydro-2H-chromene |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | NNQSGBRGJHSRFN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoflavan |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | Isoflavan |
| Kingdom | Organic compounds |
| Exact Mass | 210.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 210.27 |
| 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/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2 |
| Smiles | C1C(COC2=CC=CC=C21)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12127165