1-(Hydroxymethyl)-4-propan-2-ylcyclohex-2-en-1-ol

Details

• Internal ID: 174f4b19-ac83-4960-89c2-e498ba115308
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 1-(hydroxymethyl)-4-propan-2-ylcyclohex-2-en-1-ol
• SMILES (Canonical): CC(C)C1CCC(C=C1)(CO)O
• SMILES (Isomeric): CC(C)C1CCC(C=C1)(CO)O
• InChI: InChI=1S/C10H18O2/c1-8(2)9-3-5-10(12,7-11)6-4-9/h3,5,8-9,11-12H,4,6-7H2,1-2H3
• InChI Key: OAVCMWACTGJJSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.5451	54.51%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7435	74.35%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6542	65.42%
BSEP inhibitior	-	0.9221	92.21%
P-glycoprotein inhibitior	-	0.9798	97.98%
P-glycoprotein substrate	-	0.8465	84.65%
CYP3A4 substrate	-	0.5866	58.66%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8051	80.51%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.8427	84.27%
CYP2C19 inhibition	-	0.8596	85.96%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	-	0.7000	70.00%
CYP2C8 inhibition	-	0.9746	97.46%
CYP inhibitory promiscuity	-	0.9236	92.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7090	70.90%
Eye corrosion	-	0.9256	92.56%
Eye irritation	+	0.6102	61.02%
Skin irritation	-	0.6408	64.08%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5859	58.59%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5577	55.77%
skin sensitisation	+	0.6912	69.12%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8107	81.07%
Acute Oral Toxicity (c)	III	0.8196	81.96%
Estrogen receptor binding	-	0.8728	87.28%
Androgen receptor binding	-	0.9100	91.00%
Thyroid receptor binding	-	0.7390	73.90%
Glucocorticoid receptor binding	-	0.5948	59.48%
Aromatase binding	-	0.8414	84.14%
PPAR gamma	-	0.9203	92.03%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.5503	55.03%

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	97.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.79%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.45%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.02%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.90%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.75%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.36%	91.11%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.71%	89.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.16%	90.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.03%	92.62%

Plants that contains it

• Senecio affinis

Cross-Links

• PubChem: 86132268
• LOTUS: LTS0040813
• wikiData: Q105188831