Licoflavone A
PubChem CID: 5319000
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| Compound Synonyms | Licoflavone A, 61153-77-3, 3K78PYN58P, LICOFLAVANONE A, 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one, CHEMBL506929, 4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-, 7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 4',7-dihydroxy-6-prenylflavone, UNII-3K78PYN58P, CHEBI:184981, HY-N4185, LCA15377, BDBM50325942, LMPK12110032, AKOS037515339, DA-54913, MS-24776, CS-0032378, F82178, 4H-1-Benzopyran-4-one,7-hydroxy-2-(4- hydroxyphenyl)-6-(3-methyl-2-butenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCcccc=O)ccoc6cc%10O)))))cccccc6))O)))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q16236 |
| Iupac Name | 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O4 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJGURBGBPIKRER-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -3.41 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.211 |
| Synonyms | licoflavone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Licoflavone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.4082653333333335 |
| Inchi | InChI=1S/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all