[(4R)-4-propan-2-ylcyclohex-2-en-1-yl]methanol

Details

• Internal ID: 857b4f06-b342-4d84-b515-b8b6d1011485
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(4R)-4-propan-2-ylcyclohex-2-en-1-yl]methanol
• SMILES (Canonical): CC(C)C1CCC(C=C1)CO
• SMILES (Isomeric): CC(C)[C@H]1CCC(C=C1)CO
• InChI: InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8-11H,4,6-7H2,1-2H3/t9?,10-/m1/s1
• InChI Key: JWRJGMUBDGIGRT-QVDQXJPCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.6580	65.80%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5929	59.29%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9434	94.34%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.8393	83.93%
CYP3A4 substrate	-	0.6766	67.66%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.7667	76.67%
CYP3A4 inhibition	-	0.8965	89.65%
CYP2C9 inhibition	-	0.8253	82.53%
CYP2C19 inhibition	-	0.8706	87.06%
CYP2D6 inhibition	-	0.8946	89.46%
CYP1A2 inhibition	-	0.7374	73.74%
CYP2C8 inhibition	-	0.9842	98.42%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.6915	69.15%
Eye corrosion	+	0.6847	68.47%
Eye irritation	-	0.5161	51.61%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8603	86.03%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5363	53.63%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.9229	92.29%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.7864	78.64%
Acute Oral Toxicity (c)	III	0.8751	87.51%
Estrogen receptor binding	-	0.9548	95.48%
Androgen receptor binding	-	0.9469	94.69%
Thyroid receptor binding	-	0.8489	84.89%
Glucocorticoid receptor binding	-	0.7805	78.05%
Aromatase binding	-	0.8703	87.03%
PPAR gamma	-	0.9424	94.24%
Honey bee toxicity	-	0.9260	92.60%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9020	90.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.71%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.74%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	81.09%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.00%	96.61%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 5319366
• NPASS: NPC283864