[5-Acetyloxy-3-(2,5-dioxopyrrol-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate

Details

• Internal ID: f2b63ad5-3335-40ed-8b86-6a1d416ad73d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [5-acetyloxy-3-(2,5-dioxopyrrol-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate
• InChI: InChI=1S/C33H41NO10/c1-15(2)29(40)43-27-26(42-17(4)35)25(31(7)11-10-21(36)30(5,6)20(31)14-24(38)41-9)16(3)33-22(44-33)13-19(32(27,33)8)18-12-23(37)34-28(18)39/h10-12,15,19-20,22,25-27H,3,13-14H2,1-2,4-9H3,(H,34,37,39)
• InChI Key: OYHDEZIALAUGQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₁NO₁₀
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.27304650 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9670	96.70%
Caco-2	-	0.8188	81.88%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4805	48.05%
OATP2B1 inhibitior	-	0.5732	57.32%
OATP1B1 inhibitior	+	0.7691	76.91%
OATP1B3 inhibitior	+	0.9126	91.26%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9802	98.02%
P-glycoprotein inhibitior	+	0.8831	88.31%
P-glycoprotein substrate	+	0.7498	74.98%
CYP3A4 substrate	+	0.7126	71.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8939	89.39%
CYP3A4 inhibition	+	0.7867	78.67%
CYP2C9 inhibition	-	0.6647	66.47%
CYP2C19 inhibition	-	0.6676	66.76%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.7505	75.05%
CYP2C8 inhibition	+	0.6656	66.56%
CYP inhibitory promiscuity	+	0.6379	63.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4489	44.89%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9043	90.43%
Skin irritation	-	0.7509	75.09%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7280	72.80%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	-	0.8094	80.94%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4890	48.90%
Acute Oral Toxicity (c)	III	0.4782	47.82%
Estrogen receptor binding	+	0.7650	76.50%
Androgen receptor binding	+	0.7696	76.96%
Thyroid receptor binding	+	0.6734	67.34%
Glucocorticoid receptor binding	+	0.7920	79.20%
Aromatase binding	+	0.6487	64.87%
PPAR gamma	+	0.7838	78.38%
Honey bee toxicity	-	0.6983	69.83%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9015	90.15%

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	99.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.52%	85.14%
CHEMBL299	P17252	Protein kinase C alpha	93.91%	98.03%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.22%	97.79%
CHEMBL4208	P20618	Proteasome component C5	90.44%	90.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	90.43%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	90.25%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.42%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.03%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.18%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.02%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.54%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.11%	91.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.96%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.37%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.26%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.10%	95.71%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.86%	88.84%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.31%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.11%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.62%	96.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.99%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	81.96%	95.93%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.76%	88.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.72%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.55%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.51%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.00%	100.00%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 73236006
• LOTUS: LTS0042485
• wikiData: Q105203203