(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione
PubChem CID: 101277353
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CC(C)C2C4CC5(CCCCC5)CC4CC32)C1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCO)[C@@H][C@][C@H]6CC%10=O))))C)CCC=O)C6))O)))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CC(O)C2C4CC5(CCCCO5)OC4CC32)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O6 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CC(=O)C2C4CC5(CCCCO5)OC4CC32)C1 |
| Inchi Key | DKHVHVHOBHDUML-DSKKPXBBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | zizogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)OC |
| Compound Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione |
| Exact Mass | 460.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.6 |
| 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 |
| Inchi | InChI=1S/C27H40O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-19,21-22,24,28,30H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19?,21?,22+,24+,25-,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC([C@@H]6[C@@]5(CC(C(=O)C6)O)C)O)C)C)OC1 |
| 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 Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042114