Glycycoumarin
PubChem CID: 5317756
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| Compound Synonyms | Glycycoumarin, 94805-82-0, CWQ2B8G346, CHEBI:69087, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one, 3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one, CHEMBL1223642, DTXSID20241630, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one, 2H-1-Benzopyran-2-one,3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-, Glycocoumarin - Glycyrrhiza uralensis (liquorice), 2H-1-BENZOPYRAN-2-ONE, 3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXY-6-(3-METHYL-2-BUTEN-1-YL)-, 3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one, UNII-CWQ2B8G346, SCHEMBL759406, DTXCID50164121, HY-N4113, BDBM50325943, LMPK12160018, MSK164092, AKOS026674269, BG300162, DA-63826, MS-25897, XG170485, CS-0032122, E80590, Q27137427, Glycocoumarin - Glycyrrhiza uralensis (liquorice) - Bio-X trade mark, 3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI, Glycycoumarin3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccCC=CC)C))))cO)ccc6ccc=O)o6))cccccc6O)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Description | From licorice (Glycyrrhiza glabra). Glycycoumarin is found in root vegetables. |
| Scaffold Graph Node Level | OC1OC2CCCCC2CC1C1CCCCC1 |
| Classyfire Subclass | Hydroxyisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q16236 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 4.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-3-enes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2cc1-c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZYSZZDSYIBYLC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.351 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.353 |
| Synonyms | 3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one, 3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI, Glycycoumarin, 3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9ci, glycycoumarin |
| Substituent Name | Hydroxyisoflavonoid, Isoflav-3-enone skeleton, Hydroxycoumarin, 7-hydroxycoumarin, Coumarin, 1-benzopyran, Methoxyphenol, Benzopyran, Resorcinol, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Glycycoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| 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 | -4.327105518518518 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=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 | Hydroxyisoflavonoids |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all