beta-HIMACHALENOXIDE
PubChem CID: 573697
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| Compound Synonyms | .beta.-HIMACHALENOXIDE, .beta.-Himachalene oxide, GUMYGCGJGNRHGS-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCC3CC3C2CC1 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | CC=CCCCCC6CCCC%11)))C)C)))O3))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCC3OC3C2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8,12,12-tetramethyl-3-oxatricyclo[5.5.0.02,4]dodec-7-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CCC3OC3C2CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUMYGCGJGNRHGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.504 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.26 |
| Synonyms | β-himachalene oxide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1OC1(C)C |
| Compound Name | beta-HIMACHALENOXIDE |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2537071999999996 |
| Inchi | InChI=1S/C15H24O/c1-10-6-5-8-14(2,3)12-11(10)7-9-15(4)13(12)16-15/h12-13H,5-9H2,1-4H3 |
| Smiles | CC1=C2CCC3(C(C2C(CCC1)(C)C)O3)C |
| Nring | 3.0 |
| 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 Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712210 - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.692910 - 3. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all