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(2,3,14,15,16,19,20,21,35,36-Decahydroxy-6,11,24,32-tetraoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33,35,37-dodecaen-29-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 5745bdac-82e1-4035-a5eb-71d3f4c96663
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (2,3,14,15,16,19,20,21,35,36-decahydroxy-6,11,24,32-tetraoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33,35,37-dodecaen-29-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-54H,7H2
InChI Key SHIKPQXKXYEXCO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O25
Molecular Weight 918.60 g/mol
Exact Mass 918.07631631 g/mol
Topological Polar Surface Area (TPSA) 417.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,3,14,15,16,19,20,21,35,36-Decahydroxy-6,11,24,32-tetraoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33,35,37-dodecaen-29-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 + 0.7660 76.60%
Caco-2 - 0.8806 88.06%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7109 71.09%
OATP2B1 inhibitior + 0.5774 57.74%
OATP1B1 inhibitior + 0.7459 74.59%
OATP1B3 inhibitior + 0.9134 91.34%
MATE1 inhibitior - 0.5000 50.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8904 89.04%
P-glycoprotein inhibitior + 0.7585 75.85%
P-glycoprotein substrate - 0.6074 60.74%
CYP3A4 substrate + 0.6249 62.49%
CYP2C9 substrate - 0.8059 80.59%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.7885 78.85%
CYP2C9 inhibition - 0.7569 75.69%
CYP2C19 inhibition - 0.6946 69.46%
CYP2D6 inhibition - 0.8850 88.50%
CYP1A2 inhibition - 0.7339 73.39%
CYP2C8 inhibition + 0.6636 66.36%
CYP inhibitory promiscuity - 0.8019 80.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6038 60.38%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8691 86.91%
Skin irritation - 0.7829 78.29%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis + 0.5536 55.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8051 80.51%
Micronuclear + 0.8133 81.33%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7784 77.84%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8782 87.82%
Acute Oral Toxicity (c) III 0.5354 53.54%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding + 0.5273 52.73%
Glucocorticoid receptor binding + 0.6090 60.90%
Aromatase binding - 0.5223 52.23%
PPAR gamma + 0.7470 74.70%
Honey bee toxicity - 0.7600 76.00%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9202 92.02%

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 98.95% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.85% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.46% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.79% 83.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.59% 89.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.15% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.81% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.74% 99.23%
CHEMBL3194 P02766 Transthyretin 90.07% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 89.90% 91.49%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.01% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.41% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.15% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.53% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.84% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.53% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.22% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.88% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.52% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.97% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.00% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.88% 92.62%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.40% 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.
Euphorbia helioscopia
Euphorbia humifusa
Mallotus japonicus

Cross-Links

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PubChem 14429423
LOTUS LTS0093059
wikiData Q105252996