VALENCENE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VALENCENE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4630-07-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9855795 |
| IUPAC Name | (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene |
| InChI | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 |
| InChI Key | QEBNYNLSCGVZOH-NFAWXSAZSA-N |
| Canonical SMILES | CC1CCC=C2C1(CC(CC2)C(=C)C)C |
| Molecular Formula | C15H24 |
| Wikipedia | valencene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.357 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 297.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A A A A A A A A A A A A A A A A A A A A A A A A A A A w Q A A A A A A A A A C A A A A A G A A A A A A A D w C A A A A C A A A A A A C A A i B C A A A A A A A g A A A A C A A A A A g A A A I A A Q A A A A A A g A A I A A M A g M A P g A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 204.188 |
| Exact Mass | 204.188 |
| XLogP3 | None |
| XLogP3-AA | 5.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9796 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.7060 |
| P-glycoprotein Substrate | Substrate | 0.5597 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7050 |
| Inhibitor | 0.8204 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6922 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7353 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8665 |
| CYP450 2D6 Substrate | Non-substrate | 0.8285 |
| CYP450 3A4 Substrate | Substrate | 0.6194 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7810 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6915 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9327 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5906 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7864 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5706 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8254 |
| Non-inhibitor | 0.7332 | |
| AMES Toxicity | Non AMES toxic | 0.8207 |
| Carcinogens | Non-carcinogens | 0.8087 |
| Fish Toxicity | High FHMT | 0.9987 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9847 |
| Honey Bee Toxicity | High HBT | 0.8310 |
| Biodegradation | Not ready biodegradable | 0.9735 |
| Acute Oral Toxicity | III | 0.7804 |
| Carcinogenicity (Three-class) | Non-required | 0.4601 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.3555 | LogS |
| Caco-2 Permeability | 1.8060 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5948 | LD50, mol/kg |
| Fish Toxicity | -1.0630 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1341 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Eremophilane sesquiterpenoid - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
From ClassyFire