(-)-Isosativene
PubChem CID: 16217514
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| Compound Synonyms | (-)-Isosativene, CHEBI:231814 |
|---|---|
| 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 | CC1C2CC3CCCC1C3C2 |
| Np Classifier Class | Sativane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CC[C@][C@H][C@@H]6C[C@H]C5)C6=C))))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CC3CCCC1C3C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,6S,7R,8R)-3-methyl-2-methylidene-6-propan-2-yltricyclo[5.2.1.03,8]decane |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1C2CC3CCCC1C3C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGZBLYYTRIVVTD-XLWJZTARSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.677 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.649 |
| Synonyms | (-)-isosativene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | (-)-Isosativene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.153213399999999 |
| Inchi | InChI=1S/C15H24/c1-9(2)12-5-6-15(4)10(3)11-7-13(12)14(15)8-11/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=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 Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678 - 4. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all