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

Details

• Internal ID: 3bbd038d-72c7-4bba-b337-a2401370f061
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[3,4-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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)O)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)O)OC)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C57H72O33/c1-75-27-13-24(14-28(76-2)40(27)65)7-10-37(62)81-22-36-44(69)46(71)52(88-55-49(74)47(72)50(34(20-59)83-55)87-54-48(73)45(70)43(68)33(19-58)82-54)56(84-36)90-57(23-61)53(86-39(64)12-9-26-17-31(79-5)42(67)32(18-26)80-6)51(35(21-60)89-57)85-38(63)11-8-25-15-29(77-3)41(66)30(16-25)78-4/h7-18,33-36,43-56,58-61,65-74H,19-23H2,1-6H3
• InChI Key: RHOVZINNLPFQSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₇₂O₃₃
• Molecular Weight: 1285.20 g/mol
• Exact Mass: 1284.3955847 g/mol
• Topological Polar Surface Area (TPSA): 482.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -3.79
• H-Bond Acceptor: 33
• H-Bond Donor: 14
• Rotatable Bonds: 26

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	-	0.8593	85.93%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7023	70.23%
OATP2B1 inhibitior	-	0.7323	73.23%
OATP1B1 inhibitior	+	0.8133	81.33%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9094	90.94%
P-glycoprotein inhibitior	+	0.7453	74.53%
P-glycoprotein substrate	-	0.5629	56.29%
CYP3A4 substrate	+	0.6877	68.77%
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	+	0.7612	76.12%
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	-	0.8974	89.74%
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	+	0.7305	73.05%
Micronuclear	-	0.5426	54.26%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9249	92.49%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	+	0.7247	72.47%
Androgen receptor binding	+	0.6550	65.50%
Thyroid receptor binding	+	0.6484	64.84%
Glucocorticoid receptor binding	+	0.7276	72.76%
Aromatase binding	+	0.6163	61.63%
PPAR gamma	+	0.7809	78.09%
Honey bee toxicity	-	0.6313	63.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
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	99.53%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.53%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.89%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.25%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.67%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.25%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	89.45%	92.50%
CHEMBL3194	P02766	Transthyretin	84.69%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.99%	96.90%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.59%	96.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.37%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	82.80%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.77%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.23%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.51%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.09%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.08%	91.07%

Plants that contains it

• Polygala karensium

Cross-Links

• PubChem: 72828370
• LOTUS: LTS0161244
• wikiData: Q105236560