25-O-Acetylcimigenol
PubChem CID: 46881255
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 25-O-Acetylcimigenol, CHEMBL1077049 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)OC[C@H]C[C@@]O[C@@H]5C[C@H][C@@H]6[C@@][C@][C@H]9O))C)[C@@H]CC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))O))))))))))C)))C))))))))C)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC23CC24CCC2C(CC56CCC(CCC25)O6)C4CCC3C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 2-[(1R,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H52O5 |
| Scaffold Graph Node Bond Level | C1CCC23CC24CCC2C(CC56CCC(CCC25)O6)C4CCC3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWVZCSBFQAARFN-ZHHILIIBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9696969696969696 |
| Logs | -4.103 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.353 |
| Synonyms | 25-o-acetylcimigenol |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC, COC(C)=O |
| Compound Name | 25-O-Acetylcimigenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.952398800000001 |
| Inchi | InChI=1S/C33H52O5/c1-18-15-21-20(28(5,6)37-19(2)34)16-33(38-21)25(18)29(7)13-14-32-17-31(32)12-11-24(35)27(3,4)22(31)9-10-23(32)30(29,8)26(33)36/h18,20-26,35-36H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25-,26-,29-,30-,31-,32+,33-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21082802