(-)-alpha-Chamigrene
PubChem CID: 442351
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| Compound Synonyms | alpha-Chamigrene, 19912-83-5, C09635, (6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene, AC1L9CNK, (-)-alpha-Chamigrene, CHEBI:10220, (6R)-3,7,11,11-tetramethylspiro[5.5]undeca-3,7-diene, DTXSID40331805, SPIRO[5.5]UNDECA-1,8-DIENE,1,, Q27108602 |
|---|---|
| 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 | C1CCC2(CC1)CCCCC2 |
| Np Classifier Class | Chamigrane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@]CC6))C=CCCC6C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCCC2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2(CC=CCC2)CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIBCECUUMHIAAM-OAHLLOKOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.835 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.392 |
| Synonyms | alpha-chamigrene, α- chamigrene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | (-)-alpha-Chamigrene |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9042133999999997 |
| Inchi | InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1 |
| Smiles | CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)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 Centella Asiatica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all