(2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,13S,14R,17S)-6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID: 5458763
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| Compound Synonyms | NSC339137, CHEMBL4210491 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| 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]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O))Cl))))))))O)))))O)C |
| Heavy Atom Count | 37.0 |
| 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 | 1120.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,13S,14R,17S)-6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H39ClO8 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCJUXWOCLLPHII-UXKAJNCKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.185 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.189 |
| Synonyms | physalolactone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CCl, CO |
| Compound Name | (2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,13S,14R,17S)-6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.233 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 539.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6235030000000017 |
| Inchi | InChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33-36H,8-13H2,1-5H3/t16-,17+,18-,20-,21+,23-,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]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)Cl)C)O)O)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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: