(+)-cis-Carveol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	e2c46415-667e-41d1-aa96-9c7ab829a299
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
SMILES (Canonical)	CC1=CCC(CC1O)C(=C)C
SMILES (Isomeric)	CC1=CC[C@@H](C[C@@H]1O)C(=C)C
InChI	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1
InChI Key	BAVONGHXFVOKBV-UWVGGRQHSA-N
Popularity	19 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₀H₁₆O
Molecular Weight	152.23 g/mol
Exact Mass	152.120115130 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.10
Atomic LogP (AlogP)	2.28
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

Top

(1S,5S)-carveol

(4S,6S)-cis-Carveol

Carveol, cis-(+)-

U8HAD4FX2O

7632-16-8

UNII-U8HAD4FX2O

2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, (1S,5S)-

(+)-(4S,6S)-cis-carveol

(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol

p-Mentha-6,8-dien-2-ol, (2S,4S)-(+)-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7041	70.41%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4869	48.69%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9691	96.91%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9772	97.72%
P-glycoprotein substrate	-	0.8702	87.02%
CYP3A4 substrate	-	0.6433	64.33%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7021	70.21%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9206	92.06%
CYP2C19 inhibition	-	0.7038	70.38%
CYP2D6 inhibition	-	0.8987	89.87%
CYP1A2 inhibition	-	0.8306	83.06%
CYP2C8 inhibition	-	0.9543	95.43%
CYP inhibitory promiscuity	-	0.8346	83.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6652	66.52%
Carcinogenicity (trinary)	Non-required	0.7286	72.86%
Eye corrosion	-	0.7224	72.24%
Eye irritation	+	0.9452	94.52%
Skin irritation	+	0.6750	67.50%
Skin corrosion	-	0.7821	78.21%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5592	55.92%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.8241	82.41%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4506	45.06%
Acute Oral Toxicity (c)	III	0.8021	80.21%
Estrogen receptor binding	-	0.9206	92.06%
Androgen receptor binding	-	0.8513	85.13%
Thyroid receptor binding	-	0.8973	89.73%
Glucocorticoid receptor binding	-	0.8898	88.98%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.9021	90.21%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9202	92.02%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	7.9 nM	Potency	via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	79.4 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.10%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.75%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.69%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.72%	91.11%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.