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[(2R,3S,4R,5R,6S)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1R,7R,8R,26S,28R,29S,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32(37),33,35-decaen-20-yl]oxy]-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 67bdc437-02ea-4f6a-bfd7-cf5b589d16b1
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2R,3S,4R,5R,6S)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1R,7R,8R,26S,28R,29S,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32(37),33,35-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)C(=O)OC5=C6C7C(=CC(=O)C(C7(O)O)(OC6=C(C(=C5)O)O)O)C(=O)O3)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)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)C(=O)OC5=C6[C@@H]7C(=CC(=O)[C@@](C7(O)O)(OC6=C(C(=C5)O)O)O)C(=O)O3)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C82H58O53/c83-27-1-18(2-28(84)50(27)97)69(109)122-16-43-64(128-70(110)19-3-29(85)51(98)30(86)4-19)67(131-71(111)20-5-31(87)52(99)32(88)6-20)68(80(127-43)134-73(113)22-9-35(91)54(101)36(92)10-22)132-77(117)26-12-38(94)56(103)61(108)62(26)124-41-13-24-46(60(107)58(41)105)45-23(11-37(93)55(102)59(45)106)75(115)130-66-48-78(118)125-40-15-39(95)57(104)65-47(40)49-25(14-44(96)82(121,135-65)81(49,119)120)76(116)129-63(66)42(17-123-74(24)114)126-79(48)133-72(112)21-7-33(89)53(100)34(90)8-21/h1-15,42-43,48-49,63-64,66-68,79-80,83-95,97-108,119-121H,16-17H2/t42-,43-,48+,49-,63-,64+,66+,67+,68-,79+,80+,82-/m0/s1
InChI Key DRDJZBSEZJQQSZ-CROVDJNCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H58O53
Molecular Weight 1891.30 g/mol
Exact Mass 1890.1843267 g/mol
Topological Polar Surface Area (TPSA) 883.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 53
H-Bond Donor 28
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1R,7R,8R,26S,28R,29S,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32(37),33,35-decaen-20-yl]oxy]-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 + 0.6080 60.80%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6661 66.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7405 74.05%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9421 94.21%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.7647 76.47%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.8838 88.38%
CYP2C9 inhibition - 0.6411 64.11%
CYP2C19 inhibition - 0.5768 57.68%
CYP2D6 inhibition - 0.8611 86.11%
CYP1A2 inhibition - 0.8362 83.62%
CYP2C8 inhibition + 0.8546 85.46%
CYP inhibitory promiscuity - 0.7264 72.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6233 62.33%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7760 77.60%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7456 74.56%
Micronuclear + 0.6933 69.33%
Hepatotoxicity - 0.7197 71.97%
skin sensitisation - 0.7348 73.48%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8859 88.59%
Acute Oral Toxicity (c) III 0.5108 51.08%
Estrogen receptor binding + 0.6517 65.17%
Androgen receptor binding + 0.7696 76.96%
Thyroid receptor binding + 0.6880 68.80%
Glucocorticoid receptor binding + 0.7086 70.86%
Aromatase binding + 0.6909 69.09%
PPAR gamma + 0.7550 75.50%
Honey bee toxicity - 0.6537 65.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9674 96.74%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.75% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 98.60% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.92% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.84% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.07% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 92.29% 91.49%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 92.01% 80.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.64% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.40% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.15% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.23% 99.15%
CHEMBL5255 O00206 Toll-like receptor 4 88.20% 92.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.06% 94.42%
CHEMBL220 P22303 Acetylcholinesterase 87.18% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.47% 94.45%
CHEMBL2581 P07339 Cathepsin D 85.95% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.70% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.11% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.76% 95.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.72% 82.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.48% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.60% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.46% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.30% 96.90%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.02% 95.78%
CHEMBL2535 P11166 Glucose transporter 82.94% 98.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.81% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.79% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 81.75% 94.73%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.76% 90.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.29% 97.21%
CHEMBL230 P35354 Cyclooxygenase-2 80.04% 89.63%

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.
Acalypha hispida

Cross-Links

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PubChem 154496548
LOTUS LTS0175746
wikiData Q104987340