7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
PubChem CID: 5380976
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| Compound Synonyms | 2859-88-3, 7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one, 7-Hydroxy-2-methyl-3-phenyl-chromen-4-one, 7-hydroxy-2-methyl-3-phenylchromen-4-one, 7-Hydroxy-2-methylisoflavone, NSC108340, NSC 108340, 4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-3-phenyl-, DTXSID70182786, NSC-108340, MFCD00546333, Oprea1_229062, Oprea1_370151, Oprea1_832747, MLS001048855, 7-hydroxy-2-methyl-isoflavone, CHEMBL489340, SCHEMBL5266910, DTXCID10105277, BBCDTCKKROIGAB-UHFFFAOYSA-N, CHEBI:174321, HMS1755P05, HMS2617P10, ALBB-017545, BBL036388, LMPK12050001, STK922905, AKOS000122048, NCGC00246225-01, SMR000066787, VS-13457, DB-350767, EN300-03240, G55595, F0758-0033, 7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9CI, 985-257-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6)occc6=O))cccccc6)))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from roots of Glycyrrhiza glabra (licorice). 7-Hydroxy-2-methylisoflavone is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P00352, P00811, O89049, P17405, Q9NUW8 |
| Iupac Name | 7-hydroxy-2-methyl-3-phenylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT48, NPT94 |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O3 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBCDTCKKROIGAB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.569 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.892 |
| Synonyms | 7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9CI, 7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one, 7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9ci, 7-hydroxy-2-methylisoflavone, flavone,iso, 7-hydroxy-2-methyl |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8197256947368423 |
| Inchi | InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 |
| Smiles | CC1=C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all