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

Details

• Internal ID: 3c700771-3b70-49b1-8116-1aa7953a5f1e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1S,2S,3S,6R,7S,10R,11R,12R)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
• InChI: InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26)/b3-2+/t16-,17+,18-,19-,20-,21-,22-,23-/m0/s1
• InChI Key: KFLDXHQJVVNZHY-CNTPUZDVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₂
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.86
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	-	0.6348	63.48%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.7667	76.67%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8261	82.61%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6298	62.98%
P-glycoprotein inhibitior	-	0.6455	64.55%
P-glycoprotein substrate	-	0.7201	72.01%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.9481	94.81%
CYP2C9 inhibition	-	0.8602	86.02%
CYP2C19 inhibition	-	0.8159	81.59%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	+	0.5260	52.60%
CYP2C8 inhibition	-	0.6427	64.27%
CYP inhibitory promiscuity	-	0.8954	89.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4849	48.49%
Eye corrosion	-	0.7785	77.85%
Eye irritation	-	0.9290	92.90%
Skin irritation	-	0.5638	56.38%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6625	66.25%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.6172	61.72%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5053	50.53%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8739	87.39%
Acute Oral Toxicity (c)	III	0.7955	79.55%
Estrogen receptor binding	+	0.7378	73.78%
Androgen receptor binding	+	0.6571	65.71%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5908	59.08%
Aromatase binding	-	0.5689	56.89%
PPAR gamma	+	0.6041	60.41%
Honey bee toxicity	-	0.8606	86.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7124	71.24%
Fish aquatic toxicity	+	0.9910	99.10%

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	96.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.58%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	89.14%	83.82%
CHEMBL2581	P07339	Cathepsin D	84.22%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.26%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.20%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.30%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.70%	97.21%

Plants that contains it

• Beilschmiedia erithrophloia

Cross-Links

• PubChem: 162821315
• LOTUS: LTS0161509
• wikiData: Q105140445