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[(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14-octahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-23-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 eb2c6c7d-877e-49cc-9258-d7d0754c8011
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14-octahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-23-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C(=C6O)O)O)O)C(=O)O1)C(=C(C(=C5O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C(=C6O)O)O)O)C(=O)O1)C(=C(C(=C5O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI InChI=1S/C41H30O28/c42-11-1-8(2-12(43)22(11)48)36(59)66-33-17-7-64-39(62)20-18(25(51)29(55)31(57)27(20)53)19-21(28(54)32(58)30(56)26(19)52)40(63)67-34(33)35(68-37(60)9-3-13(44)23(49)14(45)4-9)41(65-17)69-38(61)10-5-15(46)24(50)16(47)6-10/h1-6,17,33-35,41-58H,7H2/t17-,33-,34+,35-,41+/m1/s1
InChI Key INAAWUYFPBBBCN-OTRJOQGQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O28
Molecular Weight 970.70 g/mol
Exact Mass 970.09236030 g/mol
Topological Polar Surface Area (TPSA) 485.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.08
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14-octahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-23-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 - 0.8765 87.65%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.6981 69.81%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7957 79.57%
P-glycoprotein inhibitior + 0.7286 72.86%
P-glycoprotein substrate - 0.6008 60.08%
CYP3A4 substrate + 0.5952 59.52%
CYP2C9 substrate + 0.5899 58.99%
CYP2D6 substrate - 0.8607 86.07%
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 + 0.5070 50.70%
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 - 0.8548 85.48%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8079 80.79%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5927 59.27%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8646 86.46%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7713 77.13%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding - 0.4912 49.12%
Glucocorticoid receptor binding + 0.5726 57.26%
Aromatase binding - 0.5786 57.86%
PPAR gamma + 0.6848 68.48%
Honey bee toxicity - 0.8283 82.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
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 99.45% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.24% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.68% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.93% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.15% 95.64%
CHEMBL2581 P07339 Cathepsin D 89.07% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.16% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.05% 99.23%
CHEMBL4208 P20618 Proteasome component C5 88.05% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.67% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.39% 94.00%
CHEMBL3194 P02766 Transthyretin 84.31% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.15% 96.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.93% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.70% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.20% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.01% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.43% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.19% 96.09%

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.
Punica granatum

Cross-Links

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PubChem 162857441
LOTUS LTS0059652
wikiData Q105116040