Eudesmane
PubChem CID: 193299
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| Compound Synonyms | Eudesmane, 473-11-0, (1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene, CHEBI:36522, DTXSID301160101, (3R,4aS,5R,8aR)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene, (1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene, Decahydro-1,4a-dimethyl-7(methylethyl)-naphthalene, (1R,4aR,7R,8aS)-Decahydro-1,4a-dimethyl-7-(1-methylethyl)naphthalene, Endesmadiene, DTXCID401591575, AKOS040751752, Decahydro1,4adimethyl7(methylethyl)naphthalene, Q27116869, 27104-12-7 |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids, Isodaucane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC[C@][C@H]6C[C@@H]CC6))CC)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4aS,5R,8aR)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | DYEQPYSFRWUNNV-APIJFGDWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | eudesmane |
| Esol Class | Moderately soluble |
| Compound Name | Eudesmane |
| Exact Mass | 208.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 208.38 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)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
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FOUND_INto/from Inula Helenium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12392098 - 4. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643781 - 5. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.796496