Silphiperfol-5-en-3-ol A
PubChem CID: 91747331
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| Compound Synonyms | Silphiperfol-5-en-3-ol A, KACKPLUHPMMFBK-SXSQOFDESA-N, Q67880095 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCCC23C1 |
| Np Classifier Class | Silphiperfolane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC[C@H]5C[C@H][C@@]5C)C=CC8C))C))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC23C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-3-en-6-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CCC3CCCC23C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KACKPLUHPMMFBK-SXSQOFDESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.965 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.348 |
| Synonyms | silphiperfol-5-en-3-ol a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Silphiperfol-5-en-3-ol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4112071999999998 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-15-11(3)10(2)8-14(15,4)13(16)7-12(9)15/h8-9,11-13,16H,5-7H2,1-4H3/t9-,11?,12+,13-,14-,15?/m1/s1 |
| Smiles | C[C@@H]1CCC23[C@H]1C[C@H]([C@]2(C=C(C3C)C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Laciniata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<315::aid-ffj662>3.0.co;2-q - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all