Cycloseychellene
PubChem CID: 91711829
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| Compound Synonyms | Cycloseychellene, (-)-Cycloseychellene, (1S,1aS,1bR,4S,5S,5aS,6aR)-1a,1b,4,5a-Tetramethyldecahydro-1,5-methanocyclopropa[a]indene, 1,5-Methanocycloprop[a]indene, decahydro-1a,1b,4,5a-tetramethyl-, (1S,1aS,1bR,4S,5S,5aS,6aR)-, 1,5-Methanocycloprop[a]indene, decahydro-1a,1b,4,5a-tetramethyl-, [1S-(1.alpha.,1a.beta.,1b.beta.,4.alpha.,5.alpha.,5a.beta.,6a.beta.)]-, 4,7,8,11-tetramethyltetracyclo(5.4.0.03,5.04,8)undecane, 4,7,8,11-tetramethyltetracyclo[5.4.0.03,5.04,8]undecane, (1S,1aS,1bR,4S,5S,5aS,6aR)-1a,1b,4,5a-Tetramethyldecahydro-1,5-methanocyclopropa(a)indene, 1,5-Methanocycloprop(a)indene, decahydro-1a,1b,4,5a-tetramethyl-, (1S,1aS,1bR,4S,5S,5aS,6aR)-, 52617-34-2, Q67879819, 1,5-Methanocycloprop(a)indene, decahydro-1a,1b,4,5a-tetramethyl-, (1S-(1alpha,1abeta,1bbeta,4alpha,5alpha,5abeta,6abeta))- |
|---|---|
| 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 | C1CC2CC3C4CC2C(C1)C34 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | CCCCCCC6CCC6C3C7))C)))))C))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Pogostemon cablin (patchouli). Cycloseychellene is found in herbs and spices. |
| Scaffold Graph Node Level | C1CC2CC3C4CC2C(C1)C34 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7,8,11-tetramethyltetracyclo[5.4.0.03,5.04,8]undecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1CC2CC3C4CC2C(C1)C34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPWRIXBORAHMCD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.445 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.361 |
| Synonyms | cycloseychellene |
| Esol Class | Moderately soluble |
| Compound Name | Cycloseychellene |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2633133999999995 |
| Inchi | InChI=1S/C15H24/c1-9-5-6-14(3)13(2)8-12-11(7-10(9)13)15(12,14)4/h9-12H,5-8H2,1-4H3 |
| Smiles | CC1CCC2(C3(C1CC4C2(C4C3)C)C)C |
| Nring | 5.0 |
| 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 Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all