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(7,8,9,12,13,14,28,28,29,33,34-Undecahydroxy-4,17,24,27,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,31,33,35-decaen-39-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 69985905-cfdf-4809-be2c-d6052ecdfb21
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (7,8,9,12,13,14,28,28,29,33,34-undecahydroxy-4,17,24,27,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,31,33,35-decaen-39-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=O)C(C5(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)OC(=O)C7=CC(=C(C(=C7)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) C1C2C(C3C(C(O2)OC(=O)C4=CC(=O)C(C5(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)OC(=O)C7=CC(=C(C(=C7)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/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)66-33-32-30-18(7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)64-30)4-16(45)26(50)29(21)53)63-39(33)67-38(58)12-6-19(47)40(59,60)41(61)23(12)22-11(37(57)65-32)5-17(46)27(51)31(22)68-41/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
InChI Key GJRZFQZDUHIPAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O27
Molecular Weight 952.60 g/mol
Exact Mass 952.08179561 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.10
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7,8,9,12,13,14,28,28,29,33,34-Undecahydroxy-4,17,24,27,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,31,33,35-decaen-39-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 + 0.8547 85.47%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7432 74.32%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.7581 75.81%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9217 92.17%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.6160 61.60%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.7307 73.07%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.5264 52.64%
CYP2D6 inhibition - 0.7981 79.81%
CYP1A2 inhibition - 0.7047 70.47%
CYP2C8 inhibition + 0.7202 72.02%
CYP inhibitory promiscuity - 0.6465 64.65%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5521 55.21%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8932 89.32%
Skin irritation - 0.7360 73.60%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis + 0.5882 58.82%
Human Ether-a-go-go-Related Gene inhibition + 0.6510 65.10%
Micronuclear + 0.8033 80.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7314 73.14%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9066 90.66%
Acute Oral Toxicity (c) III 0.4434 44.34%
Estrogen receptor binding + 0.7777 77.77%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding + 0.5174 51.74%
Glucocorticoid receptor binding + 0.5841 58.41%
Aromatase binding + 0.5646 56.46%
PPAR gamma + 0.7338 73.38%
Honey bee toxicity - 0.7127 71.27%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9798 97.98%

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 99.50% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.84% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.80% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.85% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.26% 96.00%
CHEMBL2581 P07339 Cathepsin D 87.69% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.16% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.76% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.68% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.17% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.80% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.93% 99.15%
CHEMBL5255 O00206 Toll-like receptor 4 81.67% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.78% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.67% 100.00%
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

Cross-Links

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PubChem 163046011
LOTUS LTS0256452
wikiData Q105009541