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

Details

• Internal ID: cb803ec6-4a84-43a7-8377-8fac5165ebde
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-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-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)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)OC)COC(=O)C)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)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)OC)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)OC(=O)C
• InChI: InChI=1S/C63H78O36/c1-27(67)85-24-40-52(88-29(3)69)54(94-59-49(79)47(77)44(74)37(21-64)89-59)51(81)61(91-40)95-55-53(93-43(73)18-14-31-12-16-34(71)36(20-31)84-5)41(25-86-28(2)68)92-62(56(55)96-60-50(80)48(78)45(75)38(22-65)90-60)99-63(26-87-42(72)17-13-30-11-15-33(70)35(19-30)83-4)57(46(76)39(23-66)98-63)97-58(82)32-9-7-6-8-10-32/h6-20,37-41,44-57,59-62,64-66,70-71,74-81H,21-26H2,1-5H3/b17-13+,18-14+/t37-,38-,39-,40-,41-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54-,55+,56-,57+,59+,60+,61+,62-,63+/m1/s1
• InChI Key: BEIREEVQRMGGTG-NBKBWZCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₇₈O₃₆
• Molecular Weight: 1411.30 g/mol
• Exact Mass: 1410.4272788 g/mol
• Topological Polar Surface Area (TPSA): 522.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -4.39
• H-Bond Acceptor: 36
• H-Bond Donor: 13
• Rotatable Bonds: 27

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	-	0.8619	86.19%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6938	69.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8161	81.61%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8870	88.70%
P-glycoprotein inhibitior	+	0.7466	74.66%
P-glycoprotein substrate	+	0.5839	58.39%
CYP3A4 substrate	+	0.7118	71.18%
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	+	0.8596	85.96%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6873	68.73%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7061	70.61%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.8716	87.16%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7855	78.55%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.7699	76.99%
Androgen receptor binding	+	0.7363	73.63%
Thyroid receptor binding	+	0.6636	66.36%
Glucocorticoid receptor binding	+	0.7532	75.32%
Aromatase binding	+	0.5908	59.08%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.6509	65.09%
Biodegradation	-	0.8000	80.00%
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	99.48%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.16%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.97%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.86%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.49%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.22%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.85%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.81%	83.00%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.68%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	87.61%	94.73%
CHEMBL3194	P02766	Transthyretin	86.24%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.32%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.99%	94.08%
CHEMBL5028	O14672	ADAM10	84.97%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.18%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.78%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.97%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	81.14%	92.50%

Plants that contains it

• Polygala amarella
• Polygala tenuifolia

Cross-Links

• PubChem: 9989098
• NPASS: NPC271501
• LOTUS: LTS0110130
• wikiData: Q104932981