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

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Internal ID	373705eb-76fa-4821-94e2-0d579a184c4e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	(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](CC1O)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-RGURZIINSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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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

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1253216-40-8

Carveol, L-

Carveol [FHFI]

(-)-Carveol [FCC]

(1R)-(-)-Carveol

(-)-Carveol

UNII-1L9KXT85R9

L-Carveol

(1S)-2-Methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol

(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol

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

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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