2-[[(4R,5S,7R,25S,26R)-29-(carboxymethyl)-13,14,15,18,19,31,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 2b0bdd95-dc08-4ebc-a092-516bffd984cb
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[(4R,5S,7R,25S,26R)-29-(carboxymethyl)-13,14,15,18,19,31,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
• InChI: InChI=1S/C48H34O32/c49-15-1-9(2-16(50)27(15)56)42(67)80-48-40-39-37(76-46(71)13(7-22(54)55)25-26-11(44(69)79-40)4-19(53)30(59)38(26)77-47(72)34(25)63)21(75-48)8-73-43(68)10-3-17(51)28(57)32(61)23(10)24-12(45(70)78-39)6-20(31(60)33(24)62)74-36-14(41(65)66)5-18(52)29(58)35(36)64/h1-6,13,21,25,34,37,39-40,48-53,56-64H,7-8H2,(H,54,55)(H,65,66)/t13?,21-,25?,34?,37-,39+,40-,48+/m1/s1
• InChI Key: NTYCASBDLJLDJF-RCJBYXQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₄O₃₂
• Molecular Weight: 1122.80 g/mol
• Exact Mass: 1122.1033189 g/mol
• Topological Polar Surface Area (TPSA): 534.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 30
• 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	-	0.6426	64.26%
Caco-2	-	0.8760	87.60%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5087	50.87%
OATP2B1 inhibitior	-	0.5749	57.49%
OATP1B1 inhibitior	+	0.7483	74.83%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7968	79.68%
P-glycoprotein inhibitior	+	0.7326	73.26%
P-glycoprotein substrate	+	0.6808	68.08%
CYP3A4 substrate	+	0.6870	68.70%
CYP2C9 substrate	-	0.5988	59.88%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	-	0.9030	90.30%
CYP2C19 inhibition	-	0.9331	93.31%
CYP2D6 inhibition	-	0.8961	89.61%
CYP1A2 inhibition	-	0.9314	93.14%
CYP2C8 inhibition	+	0.8167	81.67%
CYP inhibitory promiscuity	-	0.9175	91.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6899	68.99%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8936	89.36%
Skin irritation	-	0.8112	81.12%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.5608	56.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7099	70.99%
Micronuclear	+	0.6992	69.92%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8086	80.86%
Acute Oral Toxicity (c)	III	0.5580	55.80%
Estrogen receptor binding	+	0.7680	76.80%
Androgen receptor binding	+	0.7641	76.41%
Thyroid receptor binding	+	0.5306	53.06%
Glucocorticoid receptor binding	-	0.5127	51.27%
Aromatase binding	+	0.5478	54.78%
PPAR gamma	+	0.7087	70.87%
Honey bee toxicity	-	0.7196	71.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8545	85.45%

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	98.01%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.86%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.68%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.59%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.26%	96.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.14%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.79%	94.00%
CHEMBL1781	P11387	DNA topoisomerase I	92.74%	97.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.66%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	92.62%	91.49%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.61%	97.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.93%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL3194	P02766	Transthyretin	89.50%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	87.62%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	86.49%	89.63%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.70%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.93%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.36%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.24%	95.78%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.23%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.12%	91.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.60%	89.34%
CHEMBL2535	P11166	Glucose transporter	82.58%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.09%	92.62%

Plants that contains it

• Ephedra sinica

Cross-Links

• PubChem: 101463263
• NPASS: NPC202324