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[(1R,2S,19R,20S,22R)-36-[5-[[(1R,2S,19R,20S,22R)-7,8,9,13,14,15,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 890a6832-c046-416b-9712-8c436099eb08
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,2S,19R,20S,22R)-36-[5-[[(1R,2S,19R,20S,22R)-7,8,9,13,14,15,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=C(C(=C(C=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@H]([C@H]9[C@H]7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=C(C(=C(C=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)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/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-69-68(130-77(118)21-10-31(91)50(98)57(105)39(21)40-22(78(119)131-69)11-32(92)51(99)58(40)106)65-35(126-81)13-123-74(115)19-8-29(89)52(100)59(107)41(19)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-70-67(129-75(116)17-6-27(87)47(95)54(102)36(17)16-5-26(86)53(101)60(108)42(16)79(120)132-70)64-34(125-82)12-122-73(114)18-7-28(88)48(96)55(103)37(18)38-20(76(117)127-64)9-30(90)49(97)56(38)104/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key PAURBGYTYAPASF-UTIVGCTBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C82H54O52
Molecular Weight 1871.30 g/mol
Exact Mass 1870.1581119 g/mol
Topological Polar Surface Area (TPSA) 877.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 52
H-Bond Donor 29
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,19R,20S,22R)-36-[5-[[(1R,2S,19R,20S,22R)-7,8,9,13,14,15,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5561 55.61%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.7220 72.20%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8467 84.67%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate - 0.5113 51.13%
CYP3A4 substrate + 0.6597 65.97%
CYP2C9 substrate - 0.5948 59.48%
CYP2D6 substrate - 0.8625 86.25%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition + 0.7439 74.39%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6562 65.62%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7630 76.30%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7768 77.68%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6807 68.07%
Androgen receptor binding + 0.7403 74.03%
Thyroid receptor binding + 0.6101 61.01%
Glucocorticoid receptor binding + 0.6226 62.26%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.7445 74.45%
Honey bee toxicity - 0.7593 75.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5151 51.51%
Fish aquatic toxicity + 0.8766 87.66%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.32% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.72% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.19% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL3194 P02766 Transthyretin 91.93% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.74% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.30% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.72% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.37% 83.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.80% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.22% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.91% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.18% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.87% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.58% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.91% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.59% 95.78%
CHEMBL340 P08684 Cytochrome P450 3A4 82.28% 91.19%
CHEMBL2535 P11166 Glucose transporter 82.24% 98.75%
CHEMBL4530 P00488 Coagulation factor XIII 81.97% 96.00%
CHEMBL2581 P07339 Cathepsin D 81.57% 98.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.85% 97.31%
CHEMBL3401 O75469 Pregnane X receptor 80.71% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.57% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.46% 80.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.34% 94.42%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Sanguisorba officinalis

Cross-Links

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PubChem 73354402
NPASS NPC471091
ChEMBL CHEMBL2368573