[3,4,5,13,20,21,22-Heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 4c3ba3b8-a2df-49de-b93f-c0d543a90fed
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,13,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C34H26O21/c35-12-1-8(2-13(36)22(12)42)31(48)52-19-7-18(41)28(53-32(49)9-3-14(37)23(43)15(38)4-9)30-29(19)54-33(50)10-5-16(39)24(44)26(46)20(10)21-11(34(51)55-30)6-17(40)25(45)27(21)47/h1-6,18-19,28-30,35-47H,7H2
• InChI Key: GCDPBSMXBJNOSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₂₁
• Molecular Weight: 770.60 g/mol
• Exact Mass: 770.09665783 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 21
• H-Bond Donor: 13
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8174	81.74%
Caco-2	-	0.8890	88.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4856	48.56%
OATP2B1 inhibitior	+	0.5773	57.73%
OATP1B1 inhibitior	-	0.4044	40.44%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8037	80.37%
P-glycoprotein inhibitior	+	0.7258	72.58%
P-glycoprotein substrate	-	0.8245	82.45%
CYP3A4 substrate	+	0.5956	59.56%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.8297	82.97%
CYP2C9 inhibition	-	0.9335	93.35%
CYP2C19 inhibition	-	0.9412	94.12%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.8947	89.47%
CYP2C8 inhibition	-	0.6029	60.29%
CYP inhibitory promiscuity	-	0.9537	95.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8485	84.85%
Skin irritation	-	0.6451	64.51%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8455	84.55%
Micronuclear	+	0.8459	84.59%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7679	76.79%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8915	89.15%
Acute Oral Toxicity (c)	III	0.4859	48.59%
Estrogen receptor binding	+	0.8077	80.77%
Androgen receptor binding	+	0.7167	71.67%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5442	54.42%
Aromatase binding	-	0.6079	60.79%
PPAR gamma	+	0.6767	67.67%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9281	92.81%

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	99.37%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.65%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.98%	95.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.54%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.15%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.27%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.03%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.06%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.83%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.38%	99.23%
CHEMBL3194	P02766	Transthyretin	84.98%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.05%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.35%	97.53%
CHEMBL4208	P20618	Proteasome component C5	82.36%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.92%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.55%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.68%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.13%	99.15%

Plants that contains it

• Quercus salicina

Cross-Links

• PubChem: 162953800
• LOTUS: LTS0147067
• wikiData: Q105006215