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[(10R,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3R)-1,2,3-trihydroxy-3-(6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-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 bc166914-96a4-4b8d-86ee-7bd8f55d8026
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3R)-1,2,3-trihydroxy-3-(6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H28O26/c42-10-1-7(2-11(43)24(10)47)37(58)65-16-6-63-38(59)8-3-12(44)26(49)28(51)17(8)18-9(4-13(45)27(50)29(18)52)39(60)66-35(16)34(57)32(55)30(53)22-21-20-19-15(64-40(21)61)5-14(46)25(48)23(19)41(62)67-36(20)33(56)31(22)54/h1-5,16,30,32,34-35,42-57H,6H2/t16-,30+,32-,34-,35-/m0/s1
InChI Key PQROAZRZUSLDJS-BFMPKQKFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O26
Molecular Weight 936.60 g/mol
Exact Mass 936.08688099 g/mol
Topological Polar Surface Area (TPSA) 455.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3R)-1,2,3-trihydroxy-3-(6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-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 - 0.5957 59.57%
Caco-2 - 0.8788 87.88%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior + 0.5736 57.36%
OATP1B1 inhibitior + 0.7631 76.31%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6966 69.66%
P-glycoprotein inhibitior + 0.7257 72.57%
P-glycoprotein substrate + 0.6154 61.54%
CYP3A4 substrate + 0.6808 68.08%
CYP2C9 substrate - 0.5774 57.74%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.8634 86.34%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.7020 70.20%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8859 88.59%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.5364 53.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7916 79.16%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8794 87.94%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7570 75.70%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding + 0.5208 52.08%
Glucocorticoid receptor binding - 0.4745 47.45%
Aromatase binding + 0.5464 54.64%
PPAR gamma + 0.6858 68.58%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.8948 89.48%

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 99.09% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.15% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.80% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.71% 97.21%
CHEMBL3194 P02766 Transthyretin 93.69% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.77% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.46% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.08% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.17% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.71% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.69% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.62% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.05% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.47% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.93% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.35% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.69% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 81.15% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.68% 85.14%
CHEMBL2535 P11166 Glucose transporter 80.65% 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.
Melaleuca squarrosa

Cross-Links

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PubChem 163188472
LOTUS LTS0037590
wikiData Q105213406