Tenacigenin B
PubChem CID: 12137734
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| Compound Synonyms | Tenacigenin B, 80508-42-5, 1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone, 1-((1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo(8.8.0.01,3.03,7.011,16)octadecan-6-yl)ethanone, HY-N1168, AKOS032961768, FS-9049, CS-0016459 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CC14CCCC4CCC23 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13OC14CCCC4CCC23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H32O5 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13OC14CCCC4CCC23 |
| Inchi Key | FWXVLSDGEDMLQU-APDNMBNPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | tenacigenin b |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, C[C@@]1(C)O[C@]1(C)C |
| Compound Name | Tenacigenin B |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O5/c1-11(22)14-6-9-21-19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26-21/h12-17,23-25H,4-10H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC[C@@]23[C@@]1([C@@H]([C@H]([C@H]4[C@@]2(O3)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18512984