24,25-dihydrowithanolide D
PubChem CID: 23266167
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| Compound Synonyms | 24,25-dihydrowithanolide D, CHEMBL517790 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | C[C@@H][C@@H]C)C[C@@H]OC6=O)))[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | P47199 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O6 |
| Scaffold Graph Node Bond Level | O=C1CCCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGABYGZTMRAASL-UWCCFGPMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.766 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.773 |
| Synonyms | 2-3-dihydrowithanolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=O, CO, COC(C)=O, C[C@H]1O[C@@]1(C)C |
| Compound Name | 24,25-dihydrowithanolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.962956400000001 |
| Inchi | InChI=1S/C28H40O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,14-19,21-23,30,32H,6-7,10-13H2,1-5H3/t14-,15+,16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279