[5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 2df7c2b4-c1ba-420a-b6f3-9608e67c71c9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C=CC5=CC(=C(C(=C5)OC)OC)OC)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C=CC5=CC(=C(C(=C5)OC)OC)OC)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C58H74O33/c1-75-28-14-25(15-29(76-2)41(28)66)8-11-38(63)82-23-37-44(69)46(71)53(89-56-49(74)47(72)51(35(21-60)84-56)88-55-48(73)45(70)43(68)34(20-59)83-55)57(85-37)91-58(24-62)54(87-40(65)13-10-27-18-32(79-5)50(81-7)33(19-27)80-6)52(36(22-61)90-58)86-39(64)12-9-26-16-30(77-3)42(67)31(17-26)78-4/h8-19,34-37,43-49,51-57,59-62,66-74H,20-24H2,1-7H3
• InChI Key: HATYMKPGOIMTRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₇₄O₃₃
• Molecular Weight: 1299.20 g/mol
• Exact Mass: 1298.4112348 g/mol
• Topological Polar Surface Area (TPSA): 471.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -3.48
• H-Bond Acceptor: 33
• 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	-	0.7827	78.27%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7023	70.23%
OATP2B1 inhibitior	-	0.7320	73.20%
OATP1B1 inhibitior	+	0.8153	81.53%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9075	90.75%
P-glycoprotein inhibitior	+	0.7457	74.57%
P-glycoprotein substrate	-	0.5383	53.83%
CYP3A4 substrate	+	0.6990	69.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.7802	78.02%
CYP2C9 inhibition	-	0.8269	82.69%
CYP2C19 inhibition	-	0.8158	81.58%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	+	0.8138	81.38%
CYP inhibitory promiscuity	-	0.7421	74.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7446	74.46%
Micronuclear	-	0.5426	54.26%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9431	94.31%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	+	0.7285	72.85%
Androgen receptor binding	+	0.6683	66.83%
Thyroid receptor binding	+	0.6498	64.98%
Glucocorticoid receptor binding	+	0.7347	73.47%
Aromatase binding	+	0.6272	62.72%
PPAR gamma	+	0.7793	77.93%
Honey bee toxicity	-	0.6203	62.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9374	93.74%

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	99.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.63%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.26%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.42%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.57%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.24%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	88.14%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.25%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.78%	96.90%
CHEMBL3194	P02766	Transthyretin	83.77%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.69%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.64%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.01%	92.68%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.16%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.74%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.52%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.51%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.39%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	80.31%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.08%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.04%	95.50%

Plants that contains it

• Polygala karensium

Cross-Links

• PubChem: 73102102
• LOTUS: LTS0024096
• wikiData: Q105025074