3-Methyl-5-(4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl)pentanoic acid

Details

• Internal ID: 39972ee2-af5c-42b7-8a92-49bf6ec64a84
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3-methyl-5-(4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl)pentanoic acid
• InChI: InChI=1S/C20H30O4/c1-12(10-16(21)22)6-7-14-13(2)11-15-17-19(14,3)8-5-9-20(17,4)18(23)24-15/h11-12,14-15,17H,5-10H2,1-4H3,(H,21,22)
• InChI Key: XJCVTENZYOPEPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.6220	62.20%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7414	74.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5521	55.21%
BSEP inhibitior	-	0.4657	46.57%
P-glycoprotein inhibitior	-	0.6520	65.20%
P-glycoprotein substrate	-	0.7428	74.28%
CYP3A4 substrate	+	0.6095	60.95%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	+	0.5541	55.41%
CYP2C9 inhibition	-	0.9313	93.13%
CYP2C19 inhibition	-	0.9284	92.84%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.7887	78.87%
CYP2C8 inhibition	-	0.8381	83.81%
CYP inhibitory promiscuity	-	0.8918	89.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.9946	99.46%
Eye irritation	-	0.9516	95.16%
Skin irritation	+	0.7397	73.97%
Skin corrosion	-	0.9041	90.41%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6603	66.03%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5980	59.80%
skin sensitisation	-	0.7889	78.89%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6703	67.03%
Acute Oral Toxicity (c)	III	0.6901	69.01%
Estrogen receptor binding	+	0.7147	71.47%
Androgen receptor binding	+	0.5406	54.06%
Thyroid receptor binding	+	0.5873	58.73%
Glucocorticoid receptor binding	+	0.7147	71.47%
Aromatase binding	-	0.5422	54.22%
PPAR gamma	-	0.5704	57.04%
Honey bee toxicity	-	0.9295	92.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.64%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.00%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.82%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.08%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.46%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.35%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.58%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.72%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.28%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.42%	100.00%

Plants that contains it

• Hartwrightia floridana

Cross-Links

• PubChem: 71440523
• LOTUS: LTS0211835
• wikiData: Q105328870