Sophoracoumestan A
PubChem CID: 14630492
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| Compound Synonyms | Sophoracoumestan A, 17-hydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one, 17-hydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo(11.8.0.02,11.04,9.014,19)henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one, CHEBI:166609, LMPK12090013, 77369-93-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CC4CCCCC4CC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | Occcccc6)oc=O)cc6occ5cccc6)OCC=C6))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CC4OCCCC4CC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-hydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H14O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3cc4c(cc3c12)C=CCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOMJKDWBAPDZIF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -4.85 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.96 |
| Synonyms | sophoracoumestan a |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Sophoracoumestan A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.3 |
| 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 | -5.257327399999999 |
| Inchi | InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)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 Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all