Silphinene
PubChem CID: 44567200
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| Compound Synonyms | silphinene, CHEMBL458374 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCCC23C1 |
| Np Classifier Class | Silphinane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@H][C@]5C=CC[C@@]5C)CC8C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC23C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,8R,11R)-5,7,7,11-tetramethyltricyclo[6.3.0.01,5]undec-2-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC23CCCC2CCC3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHIAMHVUKUKCHP-UXOAXIEHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.238 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.355 |
| Synonyms | silphinene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC |
| Compound Name | Silphinene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.4145134 |
| Inchi | InChI=1S/C15H24/c1-11-6-7-12-13(2,3)10-14(4)8-5-9-15(11,12)14/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@]13C=CC[C@]3(CC2(C)C)C |
| 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 Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1526127 - 2. Outgoing r'ship
FOUND_INto/from Inula Cuspidata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.891264 - 3. Outgoing r'ship
FOUND_INto/from Leontopodium Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1322006