[(1R,3'R,4R,5S,23R,25S,26R,39S,41S)-3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxospiro[3,6,21,24,27,34,37,40-octaoxadecacyclo[27.13.2.01,38.04,23.05,26.08,13.014,19.033,44.035,41.036,43]tetratetraconta-8,10,12,14,16,18,29,31,33(44)-nonaene-39,2'-oxolane]-25-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 9d6fb5d1-975f-4ede-ab04-d18b8fec4ce9
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1R,3'R,4R,5S,23R,25S,26R,39S,41S)-3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxospiro[3,6,21,24,27,34,37,40-octaoxadecacyclo[27.13.2.01,38.04,23.05,26.08,13.014,19.033,44.035,41.036,43]tetratetraconta-8,10,12,14,16,18,29,31,33(44)-nonaene-39,2'-oxolane]-25-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(C2(O1)C3C45CC(O2)(C6(C(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)(O3)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7[C@@]8(C[C@]9(C(C7(OC8[C@@]2(O9)[C@@H](C(CO2)O)O)O)(O6)O)O)C(=O)O3)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2/t18?,19-,29-,31+,32-,33?,34-,39+,40?,42-,43+,44+,45?,46?/m1/s1
• InChI Key: KCGMOSICDALEEK-OFCSBPQMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₃₆O₃₁
• Molecular Weight: 1084.80 g/mol
• Exact Mass: 1084.12405435 g/mol
• Topological Polar Surface Area (TPSA): 501.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.65
• H-Bond Acceptor: 31
• H-Bond Donor: 16
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6115	61.15%
Caco-2	-	0.8699	86.99%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5291	52.91%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.7864	78.64%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6761	67.61%
P-glycoprotein inhibitior	+	0.7306	73.06%
P-glycoprotein substrate	+	0.7218	72.18%
CYP3A4 substrate	+	0.7292	72.92%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.8410	84.10%
CYP2C9 inhibition	-	0.8898	88.98%
CYP2C19 inhibition	-	0.7521	75.21%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.9069	90.69%
CYP2C8 inhibition	+	0.7975	79.75%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5203	52.03%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.8034	80.34%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	+	0.5092	50.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.7201	72.01%
Micronuclear	+	0.7733	77.33%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8309	83.09%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7939	79.39%
Acute Oral Toxicity (c)	III	0.4849	48.49%
Estrogen receptor binding	+	0.8068	80.68%
Androgen receptor binding	+	0.7676	76.76%
Thyroid receptor binding	+	0.5457	54.57%
Glucocorticoid receptor binding	+	0.5566	55.66%
Aromatase binding	+	0.6284	62.84%
PPAR gamma	+	0.7566	75.66%
Honey bee toxicity	-	0.6652	66.52%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8906	89.06%

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	99.56%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.06%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.75%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	92.67%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.45%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.85%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.24%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.39%	92.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.25%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.76%	97.28%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.62%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.54%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.48%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.33%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.58%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.12%	97.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.44%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.45%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.27%	93.03%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.49%	80.33%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 24884029
• NPASS: NPC210465