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(7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-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-46-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 e55ed74a-fdad-44c7-8c46-d68be659b3fb
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-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-46-yl) 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)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) C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)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/C48H30O30/c49-11-1-7(2-12(50)26(11)54)43(67)76-40-25-24-22(35(63)38(66)36(25)64)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)41(77-47(23)71)42(40)78-48(24)72/h1-5,16,39-42,49-66H,6H2
InChI Key JMGCAHRKIVCLFW-UHFFFAOYSA-N
Popularity 0 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 2.10
Atomic LogP (AlogP) 2.30
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 (7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-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-46-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 - 0.8836 88.36%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5634 56.34%
OATP1B1 inhibitior + 0.7611 76.11%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8992 89.92%
P-glycoprotein inhibitior + 0.7280 72.80%
P-glycoprotein substrate - 0.6248 62.48%
CYP3A4 substrate + 0.6359 63.59%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8490 84.90%
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 + 0.6680 66.80%
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 - 0.8746 87.46%
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 + 0.8429 84.29%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7364 73.64%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7772 77.72%
Androgen receptor binding + 0.7825 78.25%
Thyroid receptor binding + 0.5185 51.85%
Glucocorticoid receptor binding + 0.5721 57.21%
Aromatase binding - 0.5490 54.90%
PPAR gamma + 0.7147 71.47%
Honey bee toxicity - 0.7022 70.22%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.35% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.78% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.76% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.57% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.28% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.74% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.91% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.85% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.61% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.43% 99.23%
CHEMBL3194 P02766 Transthyretin 86.10% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.70% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.12% 98.95%
CHEMBL2535 P11166 Glucose transporter 84.10% 98.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.03% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.40% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 82.33% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.05% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.00% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 81.53% 91.19%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.87% 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

Cross-Links

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PubChem 162943128
LOTUS LTS0264852
wikiData Q105131368