Licoarylcoumarin
PubChem CID: 10090416
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| Compound Synonyms | Licoarylcoumarin, 125709-31-1, KY5XP9AS2M, UNII-KY5XP9AS2M, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one, CHEBI:69100, 2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-, 3-(2,4-Dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-2H-1-benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)-2H-chromen-2-one, SCHEMBL4475780, CHEMBL3808458, LMPK12160019, AKOS040761982, FS-8194, Q27137441, 2H-1-Benzopyran-2-one,3-(2,4-dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy- |
|---|---|
| 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 | C=CCccO)cccc6oc=O)cc6)cccccc6O)))O))))))))))OC))))))C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2CC1C1CCCCC1 |
| Classyfire Subclass | Hydroxyisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2cc1-c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCRIQVFKVCYUAO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.134 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.27 |
| Synonyms | licoarylcoumarin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cO, cOC, coc |
| Compound Name | Licoarylcoumarin |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -4.339705518518519 |
| Inchi | InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3 |
| Smiles | CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 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 Sp (Plant) Rel Props:Source_db: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