[2-[4-[5-Acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: c1e98bb6-42d9-4a10-866c-1a3b605d4c31
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[4-[5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl] benzoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
• InChI: InChI=1S/C60H74O34/c1-26(65)81-24-38-50(83-27(2)66)51(89-56-46(76)44(74)41(71)34(20-61)84-56)48(78)58(87-38)90-52-49(88-40(70)18-13-29-11-16-32(68)33(19-29)80-3)37(23-64)86-59(53(52)91-57-47(77)45(75)42(72)35(21-62)85-57)94-60(25-82-39(69)17-12-28-9-14-31(67)15-10-28)54(43(73)36(22-63)93-60)92-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-64,67-68,71-78H,20-25H2,1-3H3
• InChI Key: PCZMTVOHDWOIIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₇₄O₃₄
• Molecular Weight: 1339.20 g/mol
• Exact Mass: 1338.4061494 g/mol
• Topological Polar Surface Area (TPSA): 507.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -4.97
• H-Bond Acceptor: 34
• H-Bond Donor: 14
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6703	67.03%
Caco-2	-	0.8641	86.41%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.6938	69.38%
OATP2B1 inhibitior	-	0.8678	86.78%
OATP1B1 inhibitior	+	0.8110	81.10%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8317	83.17%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.6402	64.02%
CYP3A4 substrate	+	0.7230	72.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8706	87.06%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	+	0.8809	88.09%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6873	68.73%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7267	72.67%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.8966	89.66%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7579	75.79%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.7816	78.16%
Androgen receptor binding	+	0.7310	73.10%
Thyroid receptor binding	+	0.6304	63.04%
Glucocorticoid receptor binding	+	0.7196	71.96%
Aromatase binding	+	0.5502	55.02%
PPAR gamma	+	0.7996	79.96%
Honey bee toxicity	-	0.6345	63.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9651	96.51%

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	99.38%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.23%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.11%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.47%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.91%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.91%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.89%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL3194	P02766	Transthyretin	90.37%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.48%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.43%	89.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.35%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	86.61%	91.19%
CHEMBL4208	P20618	Proteasome component C5	86.49%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.37%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.26%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.78%	94.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.95%	89.67%
CHEMBL5255	O00206	Toll-like receptor 4	83.37%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.18%	95.83%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.31%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.98%	91.07%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.49%	99.23%
CHEMBL2535	P11166	Glucose transporter	80.47%	98.75%

Plants that contains it

• Polygala tenuifolia

Cross-Links

• PubChem: 162894107
• LOTUS: LTS0184746
• wikiData: Q105206236