Glycyrrhisoflavanone
PubChem CID: 5317762
Connections displayed (default: 10).
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| Compound Synonyms | Glycyrrhisoflavanone, SCHEMBL756083, LMPK12050506, 7,8'-dihydroxy-5-methoxy-2',2'-dimethyl-[3,6'-bi-2h-I-benzopyran]-4(3h)-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 | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccO)ccc6C=O)CCO6))cccO)ccc6)C=CCO6)C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTJMSWBNEUNNEW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.215 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.413 |
| Synonyms | glycyrrhisoflavanone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Glycyrrhisoflavanone |
| Prediction Hob Swissadme | 1.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.3746758888888895 |
| Inchi | InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C(=CC(=C2)C3COC4=C(C3=O)C(=CC(=C4)O)OC)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