[9-Hydroxy-14-(hydroxymethyl)-4,9-dimethyl-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradeca-1(14),10-dien-2-yl] hexanoate

Details

• Internal ID: 3b6f9598-f825-4200-87f2-899451b0e947
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [9-hydroxy-14-(hydroxymethyl)-4,9-dimethyl-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradeca-1(14),10-dien-2-yl] hexanoate
• SMILES (Canonical): CCCCCC(=O)OC1CC2(C(O2)CCC(C=C3C1=C(C(=O)O3)CO)(C)O)C
• SMILES (Isomeric): CCCCCC(=O)OC1CC2(C(O2)CCC(C=C3C1=C(C(=O)O3)CO)(C)O)C
• InChI: InChI=1S/C21H30O7/c1-4-5-6-7-17(23)26-15-11-21(3)16(28-21)8-9-20(2,25)10-14-18(15)13(12-22)19(24)27-14/h10,15-16,22,25H,4-9,11-12H2,1-3H3
• InChI Key: OCVIRSZABICODH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₇
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.19915329 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.5398	53.98%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7542	75.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8670	86.70%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6364	63.64%
BSEP inhibitior	+	0.8287	82.87%
P-glycoprotein inhibitior	-	0.6404	64.04%
P-glycoprotein substrate	-	0.5363	53.63%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8922	89.22%
CYP3A4 inhibition	+	0.7497	74.97%
CYP2C9 inhibition	-	0.6681	66.81%
CYP2C19 inhibition	-	0.8836	88.36%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7367	73.67%
CYP2C8 inhibition	+	0.4917	49.17%
CYP inhibitory promiscuity	-	0.9120	91.20%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4349	43.49%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9130	91.30%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.8407	84.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.6233	62.33%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5171	51.71%
skin sensitisation	-	0.8895	88.95%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4496	44.96%
Acute Oral Toxicity (c)	III	0.4968	49.68%
Estrogen receptor binding	+	0.5854	58.54%
Androgen receptor binding	+	0.6635	66.35%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8431	84.31%
Aromatase binding	+	0.5871	58.71%
PPAR gamma	+	0.6035	60.35%
Honey bee toxicity	-	0.9270	92.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5553	55.53%
Fish aquatic toxicity	+	0.9701	97.01%

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	97.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.01%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.59%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.93%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	93.41%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.13%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.37%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.02%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.77%	91.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.47%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.33%	100.00%
CHEMBL4072	P07858	Cathepsin B	85.19%	93.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.29%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.92%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.82%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.37%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.12%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.85%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.34%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.06%	97.14%

Plants that contains it

• Lessingianthus compactiflorus

Cross-Links

• PubChem: 162859918
• LOTUS: LTS0212824
• wikiData: Q105189619