[(1S,4S,5S,9S,10R,13R,14S)-5-hydroperoxy-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 11024959
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | OO[C@@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@]C7)O)COC=O)C)))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5S,9S,10R,13R,14S)-5-hydroperoxy-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H34O5 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RILAGXHYBRNHMH-SRWWVFQWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.461 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.315 |
| Synonyms | annosquamosin f, annosquamosin f (16beta-hydroxy-17-acetoxy-18-nor-ent-kauran-4beta-hydroperoxide) |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, COO |
| Compound Name | [(1S,4S,5S,9S,10R,13R,14S)-5-hydroperoxy-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.946187600000001 |
| Inchi | InChI=1S/C21H34O5/c1-14(22)25-13-21(23)12-20-10-7-16-18(2,8-4-9-19(16,3)26-24)17(20)6-5-15(21)11-20/h15-17,23-24H,4-13H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@]4(C)OO)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all