(1S,4S,5S,9S,10R,13R,14S)-5-hydroperoxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
PubChem CID: 11034695
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)OO))CCC6)))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| 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-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H32O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPTFMXPYKVCKDB-GJWDPZFISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.69 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.858 |
| Synonyms | annosquamosin g, annosquamosin g (16beta,17-dihydroxy-18-nor-ent-kauran-4beta-hydroperoxide) |
| Esol Class | Soluble |
| Functional Groups | CO, COO |
| Compound Name | (1S,4S,5S,9S,10R,13R,14S)-5-hydroperoxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.5 |
| 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 | -3.4584581999999995 |
| Inchi | InChI=1S/C19H32O4/c1-16-7-3-8-17(2,23-22)14(16)6-9-18-10-13(4-5-15(16)18)19(21,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14+,15+,16-,17+,18+,19-/m1/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)OO |
| 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