methyl 8S,9S-epoxy-2Z-decen-4,6-diynoate

Details

• Internal ID: 69bf00d9-5e63-49d1-98ea-b000d3d43f1e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl (Z)-7-[(2S,3S)-3-methyloxiran-2-yl]hept-2-en-4,6-diynoate
• SMILES (Canonical): CC1C(O1)C#CC#CC=CC(=O)OC
• SMILES (Isomeric): C[C@H]1[C@@H](O1)C#CC#C/C=C\C(=O)OC
• InChI: InChI=1S/C11H10O3/c1-9-10(14-9)7-5-3-4-6-8-11(12)13-2/h6,8-10H,1-2H3/b8-6-/t9-,10-/m0/s1
• InChI Key: PCDNXYJKUQSRGB-RASWUEQRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₃
• Molecular Weight: 190.19 g/mol
• Exact Mass: 190.062994177 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.51
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• LMFA01070032
• 7-(3-methyl-oxiranyl)-2Z-heptene-4,6-diynoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	+	0.6108	61.08%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7288	72.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8481	84.81%
P-glycoprotein inhibitior	-	0.9609	96.09%
P-glycoprotein substrate	-	0.9404	94.04%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.9138	91.38%
CYP2C9 inhibition	-	0.7930	79.30%
CYP2C19 inhibition	-	0.6576	65.76%
CYP2D6 inhibition	-	0.9571	95.71%
CYP1A2 inhibition	-	0.6799	67.99%
CYP2C8 inhibition	-	0.8882	88.82%
CYP inhibitory promiscuity	-	0.6629	66.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6154	61.54%
Carcinogenicity (trinary)	Non-required	0.5863	58.63%
Eye corrosion	+	0.5531	55.31%
Eye irritation	+	0.6935	69.35%
Skin irritation	+	0.5359	53.59%
Skin corrosion	-	0.8523	85.23%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5915	59.15%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	+	0.6043	60.43%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7045	70.45%
Acute Oral Toxicity (c)	II	0.4638	46.38%
Estrogen receptor binding	-	0.6642	66.42%
Androgen receptor binding	-	0.7486	74.86%
Thyroid receptor binding	-	0.5467	54.67%
Glucocorticoid receptor binding	-	0.5729	57.29%
Aromatase binding	-	0.5399	53.99%
PPAR gamma	-	0.7108	71.08%
Honey bee toxicity	-	0.7753	77.53%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6796	67.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.09%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.56%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.75%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.46%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.24%	95.71%

Plants that contains it

• Chrysoma pauciflosculosa
• Erigeron philadelphicus

Cross-Links

• PubChem: 101633877
• LOTUS: LTS0087222
• wikiData: Q105205625