Licoisoflavanone
PubChem CID: 392443
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| Compound Synonyms | Licoisoflavanone, 66067-26-3, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one, NSC692932, 5,7,5'-Trihydroxy-2',2'-dimethyl-2,3-dihydro-2'H-[3,6']bi[1-benzopyranyl]-4-one, 5,7,5'-Trihydroxy-2',2'-dimethyl-2,3-dihydro-2'H-(3,6')bi(1-benzopyranyl)-4-one, DTXSID10984564, HY-N7372, RCA06726, LMPK12050492, AKOS040761983, FS-8811, NSC-692932, DA-75006, CS-0113951, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)chroman-4-one, 5,5',7-Trihydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-[3,6'-bi-1-benzopyran]-4-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 | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | OcccO)ccc6)OCCC6=O))cccccc6O))C=CCO6)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNDPLDZUOFZXIG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.987 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.185 |
| Synonyms | licoisoflavanone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Licoisoflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.504958061538462 |
| Inchi | InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=CC(=CC(=C4C3=O)O)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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