(1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane
PubChem CID: 91753458
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| Compound Synonyms | Cubeb-11-ene, RRNQKHLQNVWUCD-AUJGNRQJSA-N |
|---|---|
| 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 | C1CCC23CCCC2C3C1 |
| Np Classifier Class | Cubebane sesquiterpenoids |
| Deep Smiles | CC=C)[C@H]CC[C@@H][C@][C@@H]6C3CC)CC6))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CCCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1CCC23CCCC2C3C1 |
| Inchi Key | RRNQKHLQNVWUCD-AUJGNRQJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cubeb-11-ene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | (1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13?,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2[C@]13C2C(CC3)C)C(=C)C |
| 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 Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1135 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699179 - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1365 - 4. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1363001