methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: f98ecb70-03bf-42d8-aa0a-eaa30bf2b93d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)C
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)C
• InChI: InChI=1S/C61H86O33/c1-9-26-30(34(53(77)80-6)21-85-56(26)92-59-50(74)47(71)44(68)38(16-62)89-59)13-41(65)83-19-24(4)29-12-37(88-43(67)15-32-28(11-3)58(87-23-36(32)55(79)82-8)94-61-52(76)49(73)46(70)40(18-64)91-61)25(5)33(29)20-84-42(66)14-31-27(10-2)57(86-22-35(31)54(78)81-7)93-60-51(75)48(72)45(69)39(17-63)90-60/h9-11,21-25,29-33,37-40,44-52,56-64,68-76H,12-20H2,1-8H3
• InChI Key: RMDFMCLBZOVSDV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₆O₃₃
• Molecular Weight: 1347.30 g/mol
• Exact Mass: 1346.5051352 g/mol
• Topological Polar Surface Area (TPSA): 484.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -3.56
• H-Bond Acceptor: 33
• H-Bond Donor: 12
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6425	64.25%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7953	79.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7281	72.81%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9574	95.74%
P-glycoprotein inhibitior	+	0.7458	74.58%
P-glycoprotein substrate	+	0.6712	67.12%
CYP3A4 substrate	+	0.6936	69.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8894	88.94%
CYP3A4 inhibition	-	0.8532	85.32%
CYP2C9 inhibition	-	0.8960	89.60%
CYP2C19 inhibition	-	0.8687	86.87%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.8951	89.51%
CYP2C8 inhibition	+	0.6420	64.20%
CYP inhibitory promiscuity	-	0.9299	92.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7158	71.58%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.7666	76.66%
Skin corrosion	-	0.9593	95.93%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7714	77.14%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7477	74.77%
skin sensitisation	-	0.9046	90.46%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7182	71.82%
Acute Oral Toxicity (c)	III	0.5273	52.73%
Estrogen receptor binding	+	0.7593	75.93%
Androgen receptor binding	+	0.7183	71.83%
Thyroid receptor binding	+	0.6164	61.64%
Glucocorticoid receptor binding	+	0.7765	77.65%
Aromatase binding	+	0.5683	56.83%
PPAR gamma	+	0.7902	79.02%
Honey bee toxicity	-	0.6980	69.80%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9428	94.28%

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	98.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.35%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.55%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.33%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	87.62%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.42%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL5028	O14672	ADAM10	85.46%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.96%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.59%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.46%	94.80%
CHEMBL226	P30542	Adenosine A1 receptor	83.30%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.11%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.67%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.45%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.98%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.03%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	80.02%	92.50%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 73819257
• LOTUS: LTS0043138
• wikiData: Q105240717