Bavacoumestan B
PubChem CID: 5321820
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| Compound Synonyms | Bavacoumestan B, LMPK12090006 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | Occcccc6)oc=O)cc6occ5cccc6)OCC5)CO)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CC4OCCC4CC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,8,13(18),14,16-heptaen-20-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3cc4c(cc3c12)CCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUGPPUXRVZRDGR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.241 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.001 |
| Synonyms | bavacoumestan b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Bavacoumestan B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| 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 | -4.710366553846155 |
| Inchi | InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3 |
| Smiles | CC(C)(C1CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O |
| 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 Hippophae Fructus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psoralea Acaulis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Psoralea Drupacea (Plant) Rel Props:Reference: