(1S,2S,3R,6R,7R,10S,11S,12S)-2-octyltetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid

Details

• Internal ID: 5e4ba44a-7b0a-47c7-9fbd-a0a634f33a98
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1S,2S,3R,6R,7R,10S,11S,12S)-2-octyltetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
• InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-15-16-11-12-17-18(22(23)24)10-9-14-13-19(15)21(16)20(14)17/h9-12,14-21H,2-8,13H2,1H3,(H,23,24)/t14-,15-,16-,17+,18-,19+,20-,21-/m1/s1
• InChI Key: XFWHQKHISXGFRZ-GMMUJKBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.8949	89.49%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7775	77.75%
P-glycoprotein inhibitior	-	0.8223	82.23%
P-glycoprotein substrate	-	0.6638	66.38%
CYP3A4 substrate	+	0.5275	52.75%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.9375	93.75%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.7507	75.07%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	+	0.5923	59.23%
CYP2C8 inhibition	-	0.6408	64.08%
CYP inhibitory promiscuity	-	0.8263	82.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5228	52.28%
Eye corrosion	-	0.8395	83.95%
Eye irritation	-	0.8789	87.89%
Skin irritation	-	0.5887	58.87%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4586	45.86%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5671	56.71%
skin sensitisation	+	0.6446	64.46%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5053	50.53%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7498	74.98%
Acute Oral Toxicity (c)	III	0.7609	76.09%
Estrogen receptor binding	+	0.7388	73.88%
Androgen receptor binding	+	0.6824	68.24%
Thyroid receptor binding	+	0.5750	57.50%
Glucocorticoid receptor binding	+	0.6708	67.08%
Aromatase binding	-	0.5429	54.29%
PPAR gamma	+	0.5686	56.86%
Honey bee toxicity	-	0.9374	93.74%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8189	81.89%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.89%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	96.12%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.03%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	92.83%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.55%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.42%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.93%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.07%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.62%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.01%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.00%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.36%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.91%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.41%	100.00%

Plants that contains it

• Beilschmiedia anacardioides

Cross-Links

• PubChem: 162977695
• LOTUS: LTS0192971
• wikiData: Q105327334