(-)-Pacifigorgiol
PubChem CID: 73828281
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| Compound Synonyms | (-)-Pacifigorgiol, Pacifigorgiol, QGALFKRHZSPTEG-UHFFFAOYSA-N, Q67880199, 1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol, 3aH-Inden-3a-ol, octahydro-1,5-dimethyl-4-(2-methyl-1-propen-1-yl)-, (1R,3aR,4S,5R,7aS)-rel-(+)-, 3aH-Inden-3a-ol, octahydro-1,5-dimethyl-4-(2-methyl-1-propenyl)-, (1.alpha.,3a.beta.,4.alpha.,5.alpha.,7a.alpha.)-(+)-, 3aH-Inden-3a-ol, octahydro-1,5-dimethyl-4-(2-methyl-1-propenyl)-, (1R,3aR,4S,5R,7aS)-rel-(+)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Pacifigorgiane sesquiterpenoids |
| Deep Smiles | CC=CCCC)CCCC6O)CCC5C)))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Valeriana officinalis (valerian). (-)-Pacifigorgiol is found in tea, fats and oils, and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2C1 |
| Inchi Key | QGALFKRHZSPTEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-Pacifigorgiol, (-)-pacifigorgiol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (-)-Pacifigorgiol |
| Kingdom | Organic compounds |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C(CCC2(C1C=C(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729