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[5-[5-[(9,10,11,14,15,16,27,28,29,32,33,34-Dodecahydroxy-6,19,24,37-tetraoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaen-3-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 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 71820be4-498e-493d-98af-f9a61e14ea3d
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [5-[5-[(9,10,11,14,15,16,27,28,29,32,33,34-dodecahydroxy-6,19,24,37-tetraoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaen-3-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O3)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O3)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C55H36O34/c56-19-1-12(2-20(57)34(19)64)48(75)83-27-5-13(3-21(58)35(27)65)49(76)84-28-6-14(4-22(59)36(28)66)50(77)89-55-47-46-45(86-52(79)16-8-24(61)39(69)43(73)32(16)33-18(54(81)88-47)10-26(63)40(70)44(33)74)29(85-55)11-82-51(78)15-7-23(60)37(67)41(71)30(15)31-17(53(80)87-46)9-25(62)38(68)42(31)72/h1-10,29,45-47,55-74H,11H2
InChI Key YQAMCNPPKHKILT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H36O34
Molecular Weight 1240.80 g/mol
Exact Mass 1240.1087982 g/mol
Topological Polar Surface Area (TPSA) 578.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 34
H-Bond Donor 19
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[5-[(9,10,11,14,15,16,27,28,29,32,33,34-Dodecahydroxy-6,19,24,37-tetraoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaen-3-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 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 + 0.6260 62.60%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.7340 73.40%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior + 0.5800 58.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8014 80.14%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate - 0.6240 62.40%
CYP3A4 substrate + 0.6112 61.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8442 84.42%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.6558 65.58%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8947 89.47%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7340 73.40%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8267 82.67%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7206 72.06%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding - 0.4663 46.63%
Aromatase binding + 0.5859 58.59%
PPAR gamma + 0.7293 72.93%
Honey bee toxicity - 0.6899 68.99%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5651 56.51%
Fish aquatic toxicity + 0.8919 89.19%

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 98.53% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.18% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.55% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.90% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.53% 83.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.38% 97.21%
CHEMBL3194 P02766 Transthyretin 90.06% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 89.73% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.68% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.56% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.48% 91.19%
CHEMBL2581 P07339 Cathepsin D 82.09% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.61% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.06% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.00% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.03% 98.75%

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.
Geranium sanguineum

Cross-Links

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PubChem 163060559
LOTUS LTS0185412
wikiData Q105352114