Sophoraisoflavanone A
PubChem CID: 442822
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| Compound Synonyms | Sophoraisoflavanone A, 69573-59-7, DTXSID00331962, LMPK12050480, F92913 |
|---|---|
| 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 | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | COcccccc6CC=CC)C)))))O))))CCOccC6=O))cO)ccc6)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AALISTBXLBQUEH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -6.575 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.643 |
| Synonyms | sophoraisoflavanone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Sophoraisoflavanone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| 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 | -5.011175088888889 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C |
| Nring | 5.0 |
| 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 Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all