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[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-37-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 61a4ddca-b074-4d04-a1b6-2116b06250a5
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-37-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H30O30/c49-11-1-7(2-12(50)26(11)54)43(67)76-40-25-24-22(35(63)38(40)66)21-23-20(33(61)37(65)34(21)62)19-10(5-15(53)29(57)32(19)60)45(69)74-16-6-73-44(68)8-3-13(51)27(55)30(58)17(8)18-9(4-14(52)28(56)31(18)59)46(70)75-39(16)42(78-47(23)71)41(36(25)64)77-48(24)72/h1-5,16,36,39,41-42,49-66H,6H2/t16-,36+,39-,41+,42+/m1/s1
InChI Key PSSYFIGBABYEMA-QKXOHCIDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H30O30
Molecular Weight 1086.70 g/mol
Exact Mass 1086.08218953 g/mol
Topological Polar Surface Area (TPSA) 522.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 30
H-Bond Donor 18
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-37-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 + 0.6260 62.60%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.7063 70.63%
OATP1B1 inhibitior + 0.7418 74.18%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8348 83.48%
P-glycoprotein inhibitior + 0.7333 73.33%
P-glycoprotein substrate - 0.6258 62.58%
CYP3A4 substrate + 0.6324 63.24%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8318 83.18%
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 + 0.7121 71.21%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8854 88.54%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7393 73.93%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6809 68.09%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7633 76.33%
Androgen receptor binding + 0.7428 74.28%
Thyroid receptor binding + 0.5263 52.63%
Glucocorticoid receptor binding + 0.5399 53.99%
Aromatase binding - 0.4863 48.63%
PPAR gamma + 0.6994 69.94%
Honey bee toxicity - 0.6963 69.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
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 98.55% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.06% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.92% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.83% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.07% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.06% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.74% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.61% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.53% 99.17%
CHEMBL3194 P02766 Transthyretin 87.97% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.17% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 86.46% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.30% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.05% 99.15%
CHEMBL2535 P11166 Glucose transporter 84.65% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.84% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.83% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.80% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.29% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.09% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.01% 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.
Syzygium grande
Syzygium jambos

Cross-Links

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PubChem 102231177
LOTUS LTS0073735
wikiData Q105214380