Cimicifugin
PubChem CID: 45048779
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| Compound Synonyms | Cimicifugin, AKOS024428978 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| 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 | CCCCCO[C@]C7CC)CCCCC6C9O))C))CCCC6C7)CCCC6C)C))O))))))))))))))O5))))CC)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 |
| Inchi Key | SUGCQRXFUUJLDY-RNIOWMLMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cimicifugin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, C[C@@]1(C)OCCO1 |
| Compound Name | Cimicifugin |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O4/c1-17(2)29-14-18(3)22-25(6)12-13-28-15-27(28)11-10-21(31)24(4,5)19(27)8-9-20(28)26(25,7)23(32)30(22,34-29)33-16-29/h17-23,31-32H,8-16H2,1-7H3/t18-,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30+/m0/s1 |
| Smiles | C[C@H]1CC2(CO[C@]3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)C |
| 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 Racemosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279