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[2,3-Dihydroxy-5-[(1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl)oxycarbonyl]phenyl] 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 cb72bc47-a72e-49af-a8f2-78a5698e186d
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [2,3-dihydroxy-5-[(1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl)oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H32O31/c49-16-1-10(2-17(50)29(16)56)40(63)73-22-4-11(3-18(51)30(22)57)41(64)78-46-39-38-36(75-45(68)15-8-24(55)48(71)47(69,70)28(15)27-14(44(67)77-39)7-21(54)33(60)37(27)79-48)23(74-46)9-72-42(65)12-5-19(52)31(58)34(61)25(12)26-13(43(66)76-38)6-20(53)32(59)35(26)62/h1-8,23,28,36,38-39,46,49-54,56-62,69-71H,9H2
InChI Key ODVFOVBUUVJYNY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H32O31
Molecular Weight 1104.70 g/mol
Exact Mass 1104.09275422 g/mol
Topological Polar Surface Area (TPSA) 517.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.47
H-Bond Acceptor 31
H-Bond Donor 16
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,3-Dihydroxy-5-[(1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl)oxycarbonyl]phenyl] 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 + 0.7612 76.12%
Caco-2 - 0.8702 87.02%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6690 66.90%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.7621 76.21%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8129 81.29%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6764 67.64%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.8235 82.35%
CYP2C9 inhibition - 0.5802 58.02%
CYP2C19 inhibition - 0.5313 53.13%
CYP2D6 inhibition - 0.8388 83.88%
CYP1A2 inhibition - 0.7992 79.92%
CYP2C8 inhibition + 0.7960 79.60%
CYP inhibitory promiscuity - 0.7826 78.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7325 73.25%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.5509 55.09%
Human Ether-a-go-go-Related Gene inhibition + 0.6566 65.66%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6697 66.97%
skin sensitisation - 0.7419 74.19%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8157 81.57%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.7634 76.34%
Androgen receptor binding + 0.7725 77.25%
Thyroid receptor binding + 0.5465 54.65%
Glucocorticoid receptor binding - 0.4717 47.17%
Aromatase binding + 0.6001 60.01%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.6483 64.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7151 71.51%
Fish aquatic toxicity + 0.9721 97.21%

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 99.46% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.70% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.75% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.67% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.38% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.30% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.91% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.16% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.46% 98.95%
CHEMBL3194 P02766 Transthyretin 85.64% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.43% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.23% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.37% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.34% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.22% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.06% 95.78%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.78% 97.21%
CHEMBL2535 P11166 Glucose transporter 81.46% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.05% 97.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.79% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.76% 94.42%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.06% 85.31%

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.
Macaranga tanarius
Spondias mombin

Cross-Links

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PubChem 16172334
LOTUS LTS0103481
wikiData Q105190064