2-Hydroxy-5,12,13-trimethyltetracyclo[11.1.1.01,10.04,9]pentadecane-5-carboxylic acid

Details

• Internal ID: bab20bd0-1d25-4a73-8d72-21264dfbfb32
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 2-hydroxy-5,12,13-trimethyltetracyclo[11.1.1.01,10.04,9]pentadecane-5-carboxylic acid
• InChI: InChI=1S/C19H30O3/c1-11-7-14-12-5-4-6-18(3,16(21)22)13(12)8-15(20)19(14)9-17(11,2)10-19/h11-15,20H,4-10H2,1-3H3,(H,21,22)
• InChI Key: NSKQGIAIXMEWPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7193	71.93%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8130	81.30%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9707	97.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8171	81.71%
P-glycoprotein inhibitior	-	0.8587	85.87%
P-glycoprotein substrate	-	0.7839	78.39%
CYP3A4 substrate	+	0.6092	60.92%
CYP2C9 substrate	-	0.6466	64.66%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	-	0.7881	78.81%
CYP2C9 inhibition	-	0.8609	86.09%
CYP2C19 inhibition	-	0.9435	94.35%
CYP2D6 inhibition	-	0.9706	97.06%
CYP1A2 inhibition	-	0.7946	79.46%
CYP2C8 inhibition	-	0.8135	81.35%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9013	90.13%
Skin irritation	+	0.6685	66.85%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.7233	72.33%
Human Ether-a-go-go-Related Gene inhibition	-	0.5976	59.76%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	-	0.6785	67.85%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5774	57.74%
Acute Oral Toxicity (c)	III	0.7311	73.11%
Estrogen receptor binding	+	0.8670	86.70%
Androgen receptor binding	+	0.7791	77.91%
Thyroid receptor binding	+	0.7391	73.91%
Glucocorticoid receptor binding	+	0.8767	87.67%
Aromatase binding	+	0.6816	68.16%
PPAR gamma	-	0.6092	60.92%
Honey bee toxicity	-	0.8793	87.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9776	97.76%

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	94.91%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	85.84%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.07%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.48%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.23%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.85%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.72%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.50%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.85%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.76%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.36%	91.19%

Plants that contains it

• Helianthus argophyllus

Cross-Links

• PubChem: 162996741
• LOTUS: LTS0211653
• wikiData: Q105185104