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[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-16-oxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-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 3bbdcc57-9fdd-4498-a5d3-14e5ecab3081
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-16-oxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OCC4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)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)O)OCC4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI InChI=1S/C34H28O21/c35-13-1-9(2-14(36)22(13)41)31(48)54-29-19-8-52-33(50)12-6-18(40)25(44)27(46)21(12)20-11(5-17(39)24(43)26(20)45)7-51-30(29)28(47)34(53-19)55-32(49)10-3-15(37)23(42)16(38)4-10/h1-6,19,28-30,34-47H,7-8H2/t19-,28-,29-,30-,34+/m1/s1
InChI Key RHYYKHORHGKJES-FEUHLQPKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H28O21
Molecular Weight 772.60 g/mol
Exact Mass 772.11230790 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 4

Synonyms

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SCHEMBL30485999

2D Structure

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2D Structure of [(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-16-oxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-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 - 0.6572 65.72%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5773 57.73%
OATP2B1 inhibitior - 0.5619 56.19%
OATP1B1 inhibitior + 0.7426 74.26%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7667 76.67%
P-glycoprotein inhibitior + 0.7207 72.07%
P-glycoprotein substrate - 0.5166 51.66%
CYP3A4 substrate + 0.6602 66.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.8138 81.38%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition + 0.6109 61.09%
CYP inhibitory promiscuity - 0.8823 88.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8605 86.05%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7966 79.66%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.5771 57.71%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8972 89.72%
Acute Oral Toxicity (c) III 0.4728 47.28%
Estrogen receptor binding + 0.7702 77.02%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding - 0.5260 52.60%
Glucocorticoid receptor binding + 0.5380 53.80%
Aromatase binding - 0.5502 55.02%
PPAR gamma + 0.6571 65.71%
Honey bee toxicity - 0.8044 80.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8794 87.94%

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 99.63% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.96% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.86% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.18% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.55% 96.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.35% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.09% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.98% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.85% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.84% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.50% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.97% 95.17%
CHEMBL4208 P20618 Proteasome component C5 84.98% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.85% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.54% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.34% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.12% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.07% 96.09%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 82.29% 98.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.53% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 81.39% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.77% 95.56%

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.
Excoecaria agallocha

Cross-Links

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PubChem 57395396
LOTUS LTS0040241
wikiData Q105236716