[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: a32a9177-74e5-4504-8708-e1ba4a8e55b2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C34H44O19/c1-14-24(41)27(44)29(46)33(50-14)52-30-26(43)22(13-48-23(40)7-4-15-2-5-17(35)19(37)10-15)51-34(47-9-8-16-3-6-18(36)20(38)11-16)31(30)53-32-28(45)25(42)21(39)12-49-32/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3
• InChI Key: SUDPSOIWGRFKQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₉
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.24767917 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.55
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6802	68.02%
Caco-2	-	0.9003	90.03%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7717	77.17%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8993	89.93%
P-glycoprotein inhibitior	-	0.4729	47.29%
P-glycoprotein substrate	+	0.5055	50.55%
CYP3A4 substrate	+	0.6810	68.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9210	92.10%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8910	89.10%
CYP2D6 inhibition	-	0.8922	89.22%
CYP1A2 inhibition	-	0.8594	85.94%
CYP2C8 inhibition	+	0.7057	70.57%
CYP inhibitory promiscuity	-	0.8301	83.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6369	63.69%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9150	91.50%
Skin irritation	-	0.8263	82.63%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7086	70.86%
Micronuclear	-	0.6367	63.67%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9857	98.57%
Acute Oral Toxicity (c)	III	0.7971	79.71%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	-	0.6675	66.75%
Thyroid receptor binding	+	0.5426	54.26%
Glucocorticoid receptor binding	+	0.5693	56.93%
Aromatase binding	+	0.5211	52.11%
PPAR gamma	+	0.7256	72.56%
Honey bee toxicity	-	0.7109	71.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8312	83.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.80%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.74%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.20%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.03%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	92.02%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.81%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.02%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.14%	99.17%
CHEMBL3194	P02766	Transthyretin	88.78%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.70%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.86%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.77%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.96%	86.92%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.71%	85.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.47%	96.61%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.61%	96.37%

Plants that contains it

• Markhamia stipulata

Cross-Links

• PubChem: 162956108
• LOTUS: LTS0136578
• wikiData: Q105260823