Epi-beta-Santalene
PubChem CID: 11106484
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Epi-beta-Santalene, PGBNIHXXFQBCPU-QLFBSQMISA-N, Q67879983 |
|---|---|
| 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 | CC1CC2CCC1C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@]C)[C@H]CC[C@@H]C6=C))C5)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Inchi Key | PGBNIHXXFQBCPU-QLFBSQMISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | epi beta santalene, epi-beta-santalene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Epi-beta-Santalene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15-/m1/s1 |
| Smiles | CC(=CCC[C@]1([C@H]2CC[C@H](C2)C1=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 Santalum Album (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536