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

Details

• Internal ID: c08a38a7-8a6e-4233-957b-f915cf217e27
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
• InChI: InChI=1S/C25H36O2/c1-3-4-5-6-7-8-9-10-11-18-19-14-15-20-21(25(26)27-2)13-12-17-16-22(18)24(19)23(17)20/h3-4,12-15,17-24H,5-11,16H2,1-2H3/b4-3+/t17-,18-,19-,20+,21-,22+,23-,24-/m1/s1
• InChI Key: JBYCJIRPGDZNGC-SCEHXIMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₂
• Molecular Weight: 368.60 g/mol
• Exact Mass: 368.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 5.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

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	-	0.6109	61.09%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.5496	54.96%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8325	83.25%
OATP1B3 inhibitior	+	0.9025	90.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6447	64.47%
P-glycoprotein inhibitior	-	0.4424	44.24%
P-glycoprotein substrate	-	0.6066	60.66%
CYP3A4 substrate	+	0.6366	63.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.9589	95.89%
CYP2C9 inhibition	-	0.8262	82.62%
CYP2C19 inhibition	-	0.7645	76.45%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.5749	57.49%
CYP2C8 inhibition	-	0.5697	56.97%
CYP inhibitory promiscuity	-	0.6447	64.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8420	84.20%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.8521	85.21%
Eye irritation	-	0.9483	94.83%
Skin irritation	-	0.7263	72.63%
Skin corrosion	-	0.9865	98.65%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8603	86.03%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6299	62.99%
skin sensitisation	+	0.5628	56.28%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8094	80.94%
Acute Oral Toxicity (c)	III	0.8186	81.86%
Estrogen receptor binding	+	0.8130	81.30%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	-	0.5267	52.67%
Glucocorticoid receptor binding	+	0.6865	68.65%
Aromatase binding	-	0.5478	54.78%
PPAR gamma	-	0.5184	51.84%
Honey bee toxicity	-	0.7063	70.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7224	72.24%
Fish aquatic toxicity	+	0.9909	99.09%

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	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.30%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.30%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.69%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.40%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.51%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.51%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.48%	98.95%

Plants that contains it

• Beilschmiedia erithrophloia

Cross-Links

• PubChem: 25208128
• LOTUS: LTS0064622
• wikiData: Q105124638