3,8(9)-p-Menthadien-1-ol

Details

• Internal ID: af92d71f-c566-4331-91d3-de76d5ac67a2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R)-1-methyl-4-prop-1-en-2-ylcyclohex-3-en-1-ol
• SMILES (Canonical): CC(=C)C1=CCC(CC1)(C)O
• SMILES (Isomeric): CC(=C)C1=CC[C@](CC1)(C)O
• InChI: InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,11H,1,5-7H2,2-3H3/t10-/m0/s1
• InChI Key: ZAGYKNAXCCJVSM-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9554	95.54%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4973	49.73%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.9505	95.05%
OATP1B3 inhibitior	+	0.9235	92.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8922	89.22%
P-glycoprotein inhibitior	-	0.9785	97.85%
P-glycoprotein substrate	-	0.9575	95.75%
CYP3A4 substrate	-	0.5916	59.16%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7696	76.96%
CYP3A4 inhibition	-	0.8204	82.04%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8552	85.52%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.8496	84.96%
CYP2C8 inhibition	-	0.9428	94.28%
CYP inhibitory promiscuity	-	0.9435	94.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5781	57.81%
Eye corrosion	-	0.8652	86.52%
Eye irritation	+	0.9837	98.37%
Skin irritation	+	0.7120	71.20%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7185	71.85%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5732	57.32%
skin sensitisation	+	0.8735	87.35%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6182	61.82%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4586	45.86%
Acute Oral Toxicity (c)	III	0.8489	84.89%
Estrogen receptor binding	-	0.9147	91.47%
Androgen receptor binding	-	0.7224	72.24%
Thyroid receptor binding	-	0.8838	88.38%
Glucocorticoid receptor binding	-	0.7388	73.88%
Aromatase binding	-	0.8775	87.75%
PPAR gamma	-	0.7940	79.40%
Honey bee toxicity	-	0.9450	94.50%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9565	95.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.47%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.50%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.14%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.60%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.08%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.63%	90.00%

Plants that contains it

• Piper nigrum

Cross-Links

• PubChem: 5319364
• NPASS: NPC255555