(-)-Pinocarvone (CED0009371)

Record Information

Version

1.0

Creation Date

2016-05-26 01:18:25 UTC

Update Date

2026-08-18 01:05:48 UTC

Accession Number

CHEM029645

Identification

Common Name

(-)-Pinocarvone

Class

Small Molecule

Description

(-)-Pinocarvone belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. It is a lipid and lipid-like molecule with the formula C10H14O. This compound has an average molecular weight of 150.22 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄O

Average Molecular Mass

150.218 g/mol

Monoisotopic Mass

150.104 g/mol

CAS Registry Number

19890-00-7

IUPAC Name

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

Traditional Name

pinocarvone

SMILES

CC1(C)C2CC1C(=C)C(=O)C2

InChI Identifier

InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3

InChI Key

TZDMGBLPGZXHJI-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	2.28	ALOGPS
logP	2.19	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.34 m³·mol⁻¹	ChemAxon
Polarizability	17.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udi-0900000000-7cae17b313c1a8762cea	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-8df7045815eb3a97fc07	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-69b971467f422bc816f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-b96e412d96f44c855f60	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-bb5c6c299b2cd06f0917	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-3a9295de91976e73edf9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-0900000000-1fd0e557ccb526ae38d5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-5748f936f52cf1520392	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-cfebd3ea17319734ca2a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxs-0900000000-afc3977463c4a04cf483	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-22917433edc8ad9dbc2e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-22917433edc8ad9dbc2e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-0900000000-b387e57bb07b1b19e2f3	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2055.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
630	Toys	Recreation & sports surfaces	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	0.389246
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	2.41333
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	2.41333
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	2.41333
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	2.41333
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	8.09632
Click to view 3D structure	NACHT, LRR and PYD domains-containing protein 3	Q96P20	Humans	Predicted (SEA)	1321.18
Click to view 3D structure	Vitamin D3 receptor	O42392	Gallus gallus	Predicted (SEA)	11.2881
Click to view 3D structure	Transcriptional activator Myb	P01103	Gallus gallus	Predicted (SEA)	2.80257
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	1287.08
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	3752.41
Click to view 3D structure	Vitamin D3 receptor	A3RGC1	Sus scrofa	Predicted (SEA)	12.923
Click to view 3D structure	Vitamin D-binding protein	P02774	Humans	Predicted (SEA)	12.923
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	1814.9
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	4000.13
Click to view 3D structure	Vitamin D3 receptor A	Q9PTN2	Danio rerio	Predicted (SEA)	11.8331
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	107.276
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	63.9142
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	5185.85
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	5191.61
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	33.3973
Click to view 3D structure	Vitamin D3 receptor	Q28037	Bos taurus	Predicted (SEA)	11.9109
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	4432.27
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	3936.06
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	3253.16