Sibirene
PubChem CID: 14167644
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| Compound Synonyms | sibirene, CHEBI:49231, 7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene, (5xi,10xi)-eudesma-4(14),6-diene, (5xi,10xi)-eudesma-4(14),6-diene 4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene, 8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene, 4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene, Selina-4(15),6-diene, ALUIZDJKPCNAGJ-UHFFFAOYSA-N, LMPR0103190005, Q27121549, 14029-18-6 |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCCCC6C=CCC6))CC)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC=CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALUIZDJKPCNAGJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.112 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.346 |
| Synonyms | selina-4(15),6-diene, sibirene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Sibirene |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.932713399999999 |
| Inchi | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3 |
| Smiles | CC(C)C1=CC2C(=C)CCCC2(CC1)C |
| Nring | 2.0 |
| 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 Aloysia Gratissima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1006737 - 2. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.728082 - 4. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643711