[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Details

• Internal ID: 1e963894-b062-43fb-96df-6301dca65860
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C29H36O16/c30-11-19-22(35)24(37)27(40)29(44-19)43-18-5-2-13(10-17(18)33)3-6-21(34)42-12-20-23(36)25(38)26(39)28(45-20)41-8-7-14-1-4-15(31)16(32)9-14/h1-6,9-10,19-20,22-33,35-40H,7-8,11-12H2
• InChI Key: RUOZCMRVSFOEKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₆
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.20033506 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -2.39
• H-Bond Acceptor: 16
• H-Bond Donor: 10
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7792	77.92%
Caco-2	-	0.8945	89.45%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7114	71.14%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6883	68.83%
P-glycoprotein inhibitior	+	0.5961	59.61%
P-glycoprotein substrate	-	0.7529	75.29%
CYP3A4 substrate	+	0.6257	62.57%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.9126	91.26%
CYP2C9 inhibition	-	0.7218	72.18%
CYP2C19 inhibition	-	0.8429	84.29%
CYP2D6 inhibition	-	0.8915	89.15%
CYP1A2 inhibition	-	0.9023	90.23%
CYP2C8 inhibition	+	0.7475	74.75%
CYP inhibitory promiscuity	-	0.7614	76.14%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6808	68.08%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.8373	83.73%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7164	71.64%
Micronuclear	-	0.6367	63.67%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.8107	81.07%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8811	88.11%
Acute Oral Toxicity (c)	III	0.6718	67.18%
Estrogen receptor binding	+	0.7758	77.58%
Androgen receptor binding	-	0.5909	59.09%
Thyroid receptor binding	+	0.5443	54.43%
Glucocorticoid receptor binding	+	0.5721	57.21%
Aromatase binding	+	0.5337	53.37%
PPAR gamma	+	0.6458	64.58%
Honey bee toxicity	-	0.6961	69.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7871	78.71%

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	98.91%	91.11%
CHEMBL3194	P02766	Transthyretin	97.09%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	96.91%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.42%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.07%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.66%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.74%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.53%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.95%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.88%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.23%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.49%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.19%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.54%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.23%	95.78%
CHEMBL2581	P07339	Cathepsin D	81.91%	98.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.38%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.12%	96.61%

Plants that contains it

• Primulina tabacum

Cross-Links

• PubChem: 163021916
• LOTUS: LTS0264204
• wikiData: Q105245728