Licoricone
PubChem CID: 5319013
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| Compound Synonyms | Licoricone, 51847-92-8, UNII-T8X3270QWW, 7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one, T8X3270QWW, CHEBI:69094, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(6-hydroxy-2,4-dimethoxy-3-(3-methyl-2-butenyl)phenyl)-, 7-hydroxy-3-(6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl)-4H-chromen-4-one, 4H-1-BENZOPYRAN-4-ONE, 7-HYDROXY-3-(6-HYDROXY-2,4-DIMETHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-, 7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one, 7-Hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, CHEMBL4067137, DTXSID20966174, BCA84792, HY-N3386, LMPK12050069, AKOS032949107, 7-Hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methyl-but-2-enyl)-phenyl]-1-benzopyran-4-one, MS-26264, DB-296768, CS-0024066, C17765, G14025, 2',7-Dihydroxy-4',6'-dimethoxy-3'-prenylisoflavone, Q27137435, 7-Hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methyl-2-butenyl)phenyl ]-4h-1-benzopyran-4-one, 7-Hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccCC=CC)C))))cOC))ccc6ccoccc6=O))cccc6)O))))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q16236 |
| Iupac Name | 7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGWMNTNDTRKETA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.16 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.102 |
| Synonyms | 2',7-Dihydroxy-4',6'-dimethoxy-3'-prenylisoflavone, licoricone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Licoricone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.4 |
| 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 | -4.540311542857143 |
| Inchi | InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 4'-O-methylisoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all