methyl (1E,3Z,6R,7R,10Z)-10-(acetyloxymethylidene)-6-[2-(furan-3-yl)ethyl]-6,7-dimethylcyclodeca-1,3-diene-1-carboxylate

Details

• Internal ID: 8d7a953f-c091-45dc-8c88-e7666ca5c413
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: methyl (1E,3Z,6R,7R,10Z)-10-(acetyloxymethylidene)-6-[2-(furan-3-yl)ethyl]-6,7-dimethylcyclodeca-1,3-diene-1-carboxylate
• InChI: InChI=1S/C23H30O5/c1-17-8-9-20(16-28-18(2)24)21(22(25)26-4)7-5-6-12-23(17,3)13-10-19-11-14-27-15-19/h5-7,11,14-17H,8-10,12-13H2,1-4H3/b6-5-,20-16-,21-7+/t17-,23+/m1/s1
• InChI Key: BJEXNBCFXFRLTL-KYFNTWMPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₅
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20932405 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.14
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.6222	62.22%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6387	63.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7574	75.74%
OATP1B3 inhibitior	+	0.9133	91.33%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9734	97.34%
P-glycoprotein inhibitior	+	0.8268	82.68%
P-glycoprotein substrate	+	0.5252	52.52%
CYP3A4 substrate	+	0.6995	69.95%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8947	89.47%
CYP3A4 inhibition	-	0.6764	67.64%
CYP2C9 inhibition	-	0.7121	71.21%
CYP2C19 inhibition	-	0.6849	68.49%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	+	0.5411	54.11%
CYP2C8 inhibition	+	0.7668	76.68%
CYP inhibitory promiscuity	-	0.5325	53.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.6239	62.39%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.9585	95.85%
Skin irritation	-	0.6716	67.16%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8778	87.78%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6056	60.56%
skin sensitisation	-	0.7215	72.15%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6937	69.37%
Acute Oral Toxicity (c)	III	0.6281	62.81%
Estrogen receptor binding	+	0.6454	64.54%
Androgen receptor binding	+	0.5301	53.01%
Thyroid receptor binding	-	0.5140	51.40%
Glucocorticoid receptor binding	+	0.6734	67.34%
Aromatase binding	+	0.5402	54.02%
PPAR gamma	+	0.5319	53.19%
Honey bee toxicity	-	0.8000	80.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.53%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.20%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.56%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.85%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.84%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.14%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.84%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.68%	91.19%
CHEMBL255	P29275	Adenosine A2b receptor	80.76%	98.59%

Plants that contains it

• Nidorella ivifolia

Cross-Links

• PubChem: 163190939
• LOTUS: LTS0120727
• wikiData: Q104937039