(2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID: 44562999
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL488913, BDBM50437344 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P25963 |
| Iupac Name | (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQHHHBATDOXAEP-MEZCUPPISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.458 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.922 |
| Synonyms | 14α,17,20-trihydroxy-1-oxo-17s,20s,22r-witha-2,5,24-trienolide(withanolide f), withanolide f, withanolides f |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CO |
| Compound Name | (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.144057200000002 |
| Inchi | InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31-33H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)O)C |
| Nring | 5.0 |
| 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 Ludwigia Peruviana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Physalis Edulis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Physalis Indica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Physalis Ixocarpa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Physalis Micrantha (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Physalis Solanaceus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Physalis Sordida (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Withania Coagulans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Withania Sommifera (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150