[2,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate

Details

• Internal ID: 05f71f7d-5bd7-4a85-babc-83c81265ae73
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)O)CO)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)O)CO)O
• InChI: InChI=1S/C34H24O22/c35-6-16-23(44)28(55-30(46)7-1-11(36)19(40)12(37)2-7)29(34(50)52-16)56-33(49)10-4-13(38)20(41)24(45)25(10)51-15-5-9-18-17-8(31(47)54-27(18)22(15)43)3-14(39)21(42)26(17)53-32(9)48/h1-5,16,23,28-29,34-45,50H,6H2
• InChI Key: UCTUGQCJSNXNNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₄O₂₂
• Molecular Weight: 784.50 g/mol
• Exact Mass: 784.07592239 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7015	70.15%
Caco-2	-	0.8882	88.82%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4871	48.71%
OATP2B1 inhibitior	+	0.5687	56.87%
OATP1B1 inhibitior	+	0.7091	70.91%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5567	55.67%
P-glycoprotein inhibitior	+	0.6992	69.92%
P-glycoprotein substrate	-	0.5746	57.46%
CYP3A4 substrate	+	0.6406	64.06%
CYP2C9 substrate	-	0.8014	80.14%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.9165	91.65%
CYP2C9 inhibition	-	0.9247	92.47%
CYP2C19 inhibition	-	0.9108	91.08%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.9342	93.42%
CYP2C8 inhibition	+	0.7310	73.10%
CYP inhibitory promiscuity	-	0.9190	91.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7230	72.30%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8915	89.15%
Skin irritation	-	0.8259	82.59%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6755	67.55%
Micronuclear	+	0.6133	61.33%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8949	89.49%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9285	92.85%
Acute Oral Toxicity (c)	III	0.4047	40.47%
Estrogen receptor binding	+	0.7767	77.67%
Androgen receptor binding	+	0.7194	71.94%
Thyroid receptor binding	+	0.5306	53.06%
Glucocorticoid receptor binding	+	0.5380	53.80%
Aromatase binding	+	0.6137	61.37%
PPAR gamma	+	0.7227	72.27%
Honey bee toxicity	-	0.7758	77.58%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6149	61.49%
Fish aquatic toxicity	+	0.8369	83.69%

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	99.72%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.35%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.17%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.09%	91.49%
CHEMBL3194	P02766	Transthyretin	94.13%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.74%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.20%	94.42%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.14%	96.21%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.83%	83.57%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.25%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.15%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.22%	95.71%
CHEMBL4530	P00488	Coagulation factor XIII	83.08%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.94%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.98%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.74%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.38%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.25%	95.83%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.44%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.02%	95.78%

Plants that contains it

• Oenothera laciniata

Cross-Links

• PubChem: 14428163
• LOTUS: LTS0241979
• wikiData: Q105270132