2-[6-[[6,7,8,11,12,13,22-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 9bd721a4-1af8-457d-902e-4890c4115596
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[6-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoic acid
• InChI: InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)37(60)68-41-33(57)35-34(66-39(62)11-5-17(46)27(51)31(55)22(11)20-9(36(58)59)3-15(44)25(49)29(20)53)19(65-41)7-64-38(61)10-4-16(45)26(50)30(54)21(10)23-12(40(63)67-35)6-18(47)28(52)32(23)56/h1-6,19,33-35,41-57H,7H2,(H,58,59)
• InChI Key: OPGOQMMYBSLCLK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₀O₂₇
• Molecular Weight: 954.70 g/mol
• Exact Mass: 954.09744568 g/mol
• Topological Polar Surface Area (TPSA): 475.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 26
• H-Bond Donor: 17
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6971	69.71%
Caco-2	-	0.8813	88.13%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6871	68.71%
OATP2B1 inhibitior	-	0.5653	56.53%
OATP1B1 inhibitior	+	0.7476	74.76%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7963	79.63%
P-glycoprotein inhibitior	+	0.7340	73.40%
P-glycoprotein substrate	-	0.5416	54.16%
CYP3A4 substrate	+	0.6214	62.14%
CYP2C9 substrate	-	0.8013	80.13%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.8905	89.05%
CYP2C8 inhibition	+	0.7194	71.94%
CYP inhibitory promiscuity	-	0.8461	84.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8748	87.48%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.5264	52.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7356	73.56%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.6677	66.77%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8181	81.81%
Acute Oral Toxicity (c)	III	0.4600	46.00%
Estrogen receptor binding	+	0.7407	74.07%
Androgen receptor binding	+	0.7086	70.86%
Thyroid receptor binding	+	0.5143	51.43%
Glucocorticoid receptor binding	+	0.5573	55.73%
Aromatase binding	-	0.5445	54.45%
PPAR gamma	+	0.6727	67.27%
Honey bee toxicity	-	0.8174	81.74%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9152	91.52%

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	98.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.28%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL3194	P02766	Transthyretin	92.18%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.08%	83.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.28%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.93%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.58%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.54%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.73%	96.38%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.59%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.24%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.77%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.62%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	84.49%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.38%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.29%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.01%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.97%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.57%	99.15%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.46%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.43%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.21%	95.50%

Plants that contains it

• Geranium thunbergii

Cross-Links

• PubChem: 74036866
• LOTUS: LTS0258024
• wikiData: Q105196149