2-[11-(2-Hydroxypropan-2-yl)-8-methyl-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl 3-methylbut-2-enoate

Details

• Internal ID: 43a817ad-f771-40f8-af6e-af8aa65b8f27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[11-(2-hydroxypropan-2-yl)-8-methyl-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl 3-methylbut-2-enoate
• InChI: InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-20-23-18(14-30-21(23)12-16(3)26)17-13-25(20,6)9-7-19(17)24(4,5)28/h8,10-11,17,19-21,28H,7,9,12-14H2,1-6H3
• InChI Key: AIMMTSCLXAKBFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25627424 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.5560	55.60%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8538	85.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.8127	81.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5354	53.54%
BSEP inhibitior	+	0.9393	93.93%
P-glycoprotein inhibitior	+	0.7031	70.31%
P-glycoprotein substrate	+	0.5375	53.75%
CYP3A4 substrate	+	0.6880	68.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9056	90.56%
CYP3A4 inhibition	-	0.6874	68.74%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.8051	80.51%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.6546	65.46%
CYP2C8 inhibition	+	0.6533	65.33%
CYP inhibitory promiscuity	-	0.6206	62.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5865	58.65%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9360	93.60%
Skin irritation	-	0.6124	61.24%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6986	69.86%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8182	81.82%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8493	84.93%
Acute Oral Toxicity (c)	III	0.6030	60.30%
Estrogen receptor binding	+	0.8278	82.78%
Androgen receptor binding	+	0.6321	63.21%
Thyroid receptor binding	+	0.6046	60.46%
Glucocorticoid receptor binding	+	0.8296	82.96%
Aromatase binding	+	0.7468	74.68%
PPAR gamma	+	0.7311	73.11%
Honey bee toxicity	-	0.7162	71.62%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9974	99.74%

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	97.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.37%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.30%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.22%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.46%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.90%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.85%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.59%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72777479
• LOTUS: LTS0237900
• wikiData: Q104912854