CID 139586030

Details

• Internal ID: 499dd2d7-46b5-4621-92fe-7bcbae023713
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1R,3S,4R,5R)-5-hepta-1,3,5-trienyl-4-methylcyclohexane-1,3-diol
• InChI: InChI=1S/C14H22O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-16H,9-10H2,1-2H3/t11-,12+,13-,14+/m1/s1
• InChI Key: AOFKGHCPEZTWMZ-RQJABVFESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	+	0.7357	73.57%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5781	57.81%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.8961	89.61%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.8141	81.41%
CYP3A4 substrate	-	0.5319	53.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7555	75.55%
CYP3A4 inhibition	-	0.7236	72.36%
CYP2C9 inhibition	-	0.8614	86.14%
CYP2C19 inhibition	-	0.7906	79.06%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	-	0.9537	95.37%
CYP inhibitory promiscuity	-	0.8187	81.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.7468	74.68%
Eye corrosion	-	0.6775	67.75%
Eye irritation	-	0.9722	97.22%
Skin irritation	+	0.6484	64.84%
Skin corrosion	-	0.5808	58.08%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6546	65.46%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6146	61.46%
skin sensitisation	+	0.6897	68.97%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.7963	79.63%
Acute Oral Toxicity (c)	III	0.7438	74.38%
Estrogen receptor binding	-	0.7854	78.54%
Androgen receptor binding	-	0.6476	64.76%
Thyroid receptor binding	-	0.6698	66.98%
Glucocorticoid receptor binding	-	0.5710	57.10%
Aromatase binding	-	0.7005	70.05%
PPAR gamma	-	0.6901	69.01%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.6483	64.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	85.00%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	84.13%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.10%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.44%	95.58%
CHEMBL1951	P21397	Monoamine oxidase A	80.61%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.19%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586030
• LOTUS: LTS0034848
• wikiData: Q77497301