[6-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 6213d078-7e17-47a7-a45c-e5475625c85b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: [6-[4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
• InChI: InChI=1S/C35H32O19/c36-12-26-31(53-33(49)14-6-22(42)28(46)23(43)7-14)32(54-34(50)15-8-24(44)29(47)25(45)9-15)30(48)35(52-26)51-16-10-20(40)27(21(41)11-16)18(38)4-2-13-1-3-17(37)19(39)5-13/h1,3,5-11,26,30-32,35-37,39-48H,2,4,12H2
• InChI Key: TYOPIUUVCAEFBG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₂O₁₉
• Molecular Weight: 756.60 g/mol
• Exact Mass: 756.15377879 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8391	83.91%
Caco-2	-	0.8876	88.76%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7469	74.69%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	+	0.7888	78.88%
OATP1B3 inhibitior	+	0.8702	87.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5238	52.38%
P-glycoprotein inhibitior	+	0.7192	71.92%
P-glycoprotein substrate	-	0.7197	71.97%
CYP3A4 substrate	+	0.6346	63.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.7974	79.74%
CYP2C9 inhibition	+	0.6011	60.11%
CYP2C19 inhibition	-	0.8208	82.08%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.8987	89.87%
CYP2C8 inhibition	+	0.7607	76.07%
CYP inhibitory promiscuity	-	0.8205	82.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7680	76.80%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8859	88.59%
Skin irritation	-	0.8395	83.95%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6485	64.85%
Micronuclear	-	0.5867	58.67%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8527	85.27%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.9304	93.04%
Acute Oral Toxicity (c)	III	0.7539	75.39%
Estrogen receptor binding	+	0.7463	74.63%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	-	0.5167	51.67%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5463	54.63%
PPAR gamma	+	0.6871	68.71%
Honey bee toxicity	-	0.6997	69.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7488	74.88%

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	99.48%	91.11%
CHEMBL3194	P02766	Transthyretin	94.27%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.81%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.55%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.00%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.95%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.86%	83.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.64%	94.00%
CHEMBL4208	P20618	Proteasome component C5	88.62%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.62%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.45%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.33%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.41%	89.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.32%	96.37%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.99%	85.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.78%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.43%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.05%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.82%	95.78%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.55%	96.09%

Plants that contains it

• Balanophora tobiracola

Cross-Links

• PubChem: 73804558
• LOTUS: LTS0170300
• wikiData: Q105267628