methyl 3-[(1R,5S,6S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

Details

• Internal ID: 4bd2388b-dced-469c-8d0e-0120e8e557fb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 3-[(1R,5S,6S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
• InChI: InChI=1S/C18H24O4/c1-11-10-18-7-4-14(19)17(2,6-5-16(21)22-3)13(18)8-12(11)9-15(18)20/h4,7,12-13,15,20H,1,5-6,8-10H2,2-3H3/t12-,13-,15-,17+,18+/m1/s1
• InChI Key: SFPJDANZIPLSTD-TWPJJVAPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.6166	61.66%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8591	85.91%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8779	87.79%
OATP1B3 inhibitior	+	0.8384	83.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7120	71.20%
BSEP inhibitior	+	0.5966	59.66%
P-glycoprotein inhibitior	-	0.8650	86.50%
P-glycoprotein substrate	-	0.5558	55.58%
CYP3A4 substrate	+	0.6485	64.85%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8913	89.13%
CYP3A4 inhibition	-	0.6314	63.14%
CYP2C9 inhibition	-	0.8980	89.80%
CYP2C19 inhibition	-	0.8892	88.92%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.8858	88.58%
CYP2C8 inhibition	-	0.7459	74.59%
CYP inhibitory promiscuity	-	0.9251	92.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.7077	70.77%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8938	89.38%
Skin irritation	+	0.5168	51.68%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4672	46.72%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.7290	72.90%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5889	58.89%
Acute Oral Toxicity (c)	III	0.6785	67.85%
Estrogen receptor binding	+	0.5920	59.20%
Androgen receptor binding	+	0.5817	58.17%
Thyroid receptor binding	-	0.5391	53.91%
Glucocorticoid receptor binding	+	0.8158	81.58%
Aromatase binding	-	0.5356	53.56%
PPAR gamma	-	0.6114	61.14%
Honey bee toxicity	-	0.8128	81.28%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.13%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.46%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.52%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.02%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.92%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.89%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.31%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.05%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.01%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.63%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162963008
• LOTUS: LTS0269070
• wikiData: Q105251918