Annosquamosin D
PubChem CID: 11759899
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| Compound Synonyms | ANNOSQUAMOSIN D, ((1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL507436, 474250-99-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| 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 | OC[C@]OC=O)C)))C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)O)CCC6)))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H34O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WIWQJTOJXFFLJC-MZLRYNDKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.931 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.575 |
| Synonyms | annosquamosin d, annosquamosin d (16beta-acetoxy-17-hydroxy-19-nor-ent-kauran-4alpha-ol) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | Annosquamosin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.5 |
| 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 | -3.887793800000001 |
| Inchi | InChI=1S/C21H34O4/c1-14(23)25-21(13-22)12-20-10-7-16-18(2,8-4-9-19(16,3)24)17(20)6-5-15(21)11-20/h15-17,22,24H,4-13H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1 |
| Smiles | CC(=O)O[C@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(C)O)C)CO |
| 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