[5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 674b6b88-85c1-4047-b13a-ec6b22047a69
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)OC)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)OC)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
• InChI: InChI=1S/C37H50O20/c1-16-26(42)28(44)30(46)35(53-16)52-15-24-33(56-25(41)9-6-17-4-7-19(39)22(13-17)50-3)34(57-37-31(47)29(45)27(43)23(14-38)54-37)32(48)36(55-24)51-11-10-18-5-8-21(49-2)20(40)12-18/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3
• InChI Key: GZIOWUNZZJKXMO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₀O₂₀
• Molecular Weight: 814.80 g/mol
• Exact Mass: 814.28954398 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -2.59
• H-Bond Acceptor: 20
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7665	76.65%
Caco-2	-	0.8976	89.76%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7047	70.47%
OATP2B1 inhibitior	-	0.8655	86.55%
OATP1B1 inhibitior	+	0.8593	85.93%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8059	80.59%
P-glycoprotein inhibitior	+	0.6109	61.09%
P-glycoprotein substrate	+	0.5703	57.03%
CYP3A4 substrate	+	0.6769	67.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9152	91.52%
CYP2C9 inhibition	-	0.8116	81.16%
CYP2C19 inhibition	-	0.8880	88.80%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.9020	90.20%
CYP2C8 inhibition	+	0.8129	81.29%
CYP inhibitory promiscuity	-	0.7719	77.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9187	91.87%
Skin irritation	-	0.8486	84.86%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7987	79.87%
Micronuclear	-	0.6667	66.67%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.9559	95.59%
Acute Oral Toxicity (c)	III	0.7694	76.94%
Estrogen receptor binding	+	0.8027	80.27%
Androgen receptor binding	-	0.7380	73.80%
Thyroid receptor binding	+	0.5448	54.48%
Glucocorticoid receptor binding	+	0.6564	65.64%
Aromatase binding	-	0.4943	49.43%
PPAR gamma	+	0.7185	71.85%
Honey bee toxicity	-	0.6821	68.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7134	71.34%

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	99.47%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.48%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.29%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.35%	99.17%
CHEMBL3194	P02766	Transthyretin	95.26%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.47%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.34%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	90.63%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.74%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.78%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.13%	97.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.47%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.47%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.62%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.86%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.84%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.35%	80.78%
CHEMBL1255126	O15151	Protein Mdm4	80.30%	90.20%

Plants that contains it

• Pedicularis artselaeri

Cross-Links

• PubChem: 163030747
• LOTUS: LTS0039080
• wikiData: Q105024405