[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: 3ad1a246-ea04-40dd-b8c1-2f342656ab7e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]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)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C60H74O34/c1-26(64)81-23-37-43(72)51(89-56-47(76)45(74)41(70)34(20-61)84-56)49(78)58(86-37)90-52-50(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)46(75)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31(66)15-10-28)54(44(73)36(22-63)93-60)92-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-63,66-67,70-78H,20-25H2,1-3H3/b17-12+,18-13+/t34-,35-,36-,37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51+,52+,53-,54+,56-,57+,58-,59-,60+/m1/s1
• InChI Key: SCYSFNIIPPKROH-TUFIATKNSA-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	-	0.8643	86.43%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6938	69.38%
OATP2B1 inhibitior	-	0.8678	86.78%
OATP1B1 inhibitior	+	0.8143	81.43%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8197	81.97%
P-glycoprotein inhibitior	+	0.7446	74.46%
P-glycoprotein substrate	+	0.6378	63.78%
CYP3A4 substrate	+	0.7191	71.91%
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	+	0.8861	88.61%
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	-	0.8994	89.94%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7181	71.81%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.8716	87.16%
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	-	0.7462	74.62%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.7946	79.46%
Androgen receptor binding	+	0.7302	73.02%
Thyroid receptor binding	+	0.6407	64.07%
Glucocorticoid receptor binding	+	0.7274	72.74%
Aromatase binding	+	0.5467	54.67%
PPAR gamma	+	0.7915	79.15%
Honey bee toxicity	-	0.6409	64.09%
Biodegradation	-	0.7500	75.00%
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	99.45%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.45%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.47%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.52%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.29%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.15%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.80%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.91%	89.44%
CHEMBL3194	P02766	Transthyretin	90.53%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.14%	95.50%
CHEMBL4208	P20618	Proteasome component C5	88.02%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.84%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	87.28%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.96%	83.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.21%	89.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.02%	97.14%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	83.83%	98.21%
CHEMBL5255	O00206	Toll-like receptor 4	83.10%	92.50%
CHEMBL5028	O14672	ADAM10	82.89%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.57%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.43%	95.83%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.15%	97.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.49%	99.23%

Plants that contains it

• Polygala amarella
• Polygala reinii
• Polygala tenuifolia

Cross-Links

• PubChem: 6326141
• NPASS: NPC14814
• LOTUS: LTS0169754
• wikiData: Q105250501