2-[5-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 79159483-1dc8-428d-980f-e8c7bcc7d1fb
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[5-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2[C@H](C([C@@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(59)67-35-32(56)41(68-38(60)10-3-16(44)25(49)20(4-10)64-33-13(36(57)58)7-19(47)28(52)31(33)55)65-21-8-63-39(61)11-5-17(45)26(50)29(53)22(11)23-12(40(62)66-34(21)35)6-18(46)27(51)30(23)54/h1-7,21,32,34-35,41-56H,8H2,(H,57,58)/t21?,32-,34+,35?,41-/m0/s1
• InChI Key: HPQCORAGRLMEDL-LYOPSEMQSA-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): 464.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 26
• H-Bond Donor: 16
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6260	62.60%
Caco-2	-	0.8779	87.79%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	-	0.5712	57.12%
OATP1B1 inhibitior	+	0.7452	74.52%
OATP1B3 inhibitior	+	0.9124	91.24%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7334	73.34%
P-glycoprotein inhibitior	+	0.7333	73.33%
P-glycoprotein substrate	-	0.5557	55.57%
CYP3A4 substrate	+	0.6290	62.90%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	-	0.8626	86.26%
CYP2C19 inhibition	-	0.8499	84.99%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8350	83.50%
CYP2C8 inhibition	+	0.7639	76.39%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8834	88.34%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6866	68.66%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8118	81.18%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.7455	74.55%
Androgen receptor binding	+	0.7137	71.37%
Thyroid receptor binding	+	0.5173	51.73%
Glucocorticoid receptor binding	-	0.4850	48.50%
Aromatase binding	+	0.5558	55.58%
PPAR gamma	+	0.7047	70.47%
Honey bee toxicity	-	0.8028	80.28%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8919	89.19%

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	97.49%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.30%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.99%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.42%	95.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.35%	83.57%
CHEMBL3194	P02766	Transthyretin	93.32%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.16%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.58%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.29%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.90%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.77%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.09%	96.21%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.57%	95.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.26%	95.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.14%	95.78%
CHEMBL2581	P07339	Cathepsin D	84.75%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.65%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	84.09%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.41%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.84%	95.71%
CHEMBL2535	P11166	Glucose transporter	81.03%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.69%	87.67%
CHEMBL5255	O00206	Toll-like receptor 4	80.58%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.16%	93.00%

Plants that contains it

• Tamarix aphylla

Cross-Links

• PubChem: 162850805
• LOTUS: LTS0040014
• wikiData: Q105031812