(14-Hydroperoxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate

Details

• Internal ID: 8f4dfff3-912f-49c3-a075-570feae2412e
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (14-hydroperoxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate
• InChI: InChI=1S/C22H34O6/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)28-24/h12-13,15-21,24H,1,6-10H2,2-5H3
• InChI Key: NHDWDZVEJGRIDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₆
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.23553880 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	-	0.6342	63.42%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8451	84.51%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6268	62.68%
P-glycoprotein inhibitior	-	0.5562	55.62%
P-glycoprotein substrate	-	0.5791	57.91%
CYP3A4 substrate	+	0.6963	69.63%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.8924	89.24%
CYP2C9 inhibition	-	0.7439	74.39%
CYP2C19 inhibition	-	0.7769	77.69%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.6145	61.45%
CYP2C8 inhibition	+	0.5119	51.19%
CYP inhibitory promiscuity	-	0.9027	90.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.8365	83.65%
Skin irritation	-	0.6256	62.56%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	-	0.6361	63.61%
Human Ether-a-go-go-Related Gene inhibition	+	0.6816	68.16%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5555	55.55%
skin sensitisation	-	0.8406	84.06%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5914	59.14%
Acute Oral Toxicity (c)	III	0.4363	43.63%
Estrogen receptor binding	+	0.7616	76.16%
Androgen receptor binding	+	0.6035	60.35%
Thyroid receptor binding	+	0.5580	55.80%
Glucocorticoid receptor binding	+	0.6835	68.35%
Aromatase binding	+	0.7568	75.68%
PPAR gamma	+	0.6567	65.67%
Honey bee toxicity	-	0.6555	65.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9911	99.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.06%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.86%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.02%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.06%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.76%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.61%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.11%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.36%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.51%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863788
• LOTUS: LTS0058832
• wikiData: Q105179326