[(E)-2-[(1R,2R,7R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

Details

• Internal ID: 5f54792d-8ec1-489a-a2ab-2d1cffea81dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: [(E)-2-[(1R,2R,7R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
• InChI: InChI=1S/C25H36O6/c1-16(2)13-22(28)30-12-9-20-19(14-17(3)27)23(29)18(15-26)7-10-25(20,6)11-8-21-24(4,5)31-21/h7,9,12-13,19-21,26H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21-,25+/m1/s1
• InChI Key: LGHYIEHTLNHNER-SGPCIMAGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.25118886 g/mol
• Topological Polar Surface Area (TPSA): 93.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9228	92.28%
Caco-2	-	0.5385	53.85%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8125	81.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8768	87.68%
OATP1B3 inhibitior	+	0.9130	91.30%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9607	96.07%
P-glycoprotein inhibitior	+	0.6946	69.46%
P-glycoprotein substrate	+	0.5065	50.65%
CYP3A4 substrate	+	0.6609	66.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8994	89.94%
CYP3A4 inhibition	-	0.7122	71.22%
CYP2C9 inhibition	-	0.6017	60.17%
CYP2C19 inhibition	-	0.7394	73.94%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.5922	59.22%
CYP2C8 inhibition	+	0.5111	51.11%
CYP inhibitory promiscuity	-	0.9305	93.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6504	65.04%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.9670	96.70%
Skin irritation	-	0.6125	61.25%
Skin corrosion	-	0.9593	95.93%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6509	65.09%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5069	50.69%
skin sensitisation	-	0.7313	73.13%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6226	62.26%
Acute Oral Toxicity (c)	III	0.5308	53.08%
Estrogen receptor binding	+	0.7512	75.12%
Androgen receptor binding	+	0.6095	60.95%
Thyroid receptor binding	+	0.5811	58.11%
Glucocorticoid receptor binding	+	0.8780	87.80%
Aromatase binding	+	0.6247	62.47%
PPAR gamma	+	0.5273	52.73%
Honey bee toxicity	-	0.7134	71.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9681	96.81%

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	97.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.84%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.98%	96.61%
CHEMBL2581	P07339	Cathepsin D	89.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.32%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.25%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.48%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.04%	91.07%

Plants that contains it

• Viburnum odoratissimum

Cross-Links

• PubChem: 162892673
• LOTUS: LTS0123259
• wikiData: Q105151359