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Methyl 2-[14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-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 58633452-9424-46e7-b8b1-25197f7741fc
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name methyl 2-[14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H30O26/c1-64-38(59)7-2-11(43)27(51)31(55)19(7)22-21-23-20(32(56)34(58)33(21)57)18-10(5-14(46)26(50)30(18)54)41(62)68-37(36(22)67-42(23)63)35-15(47)6-65-39(60)8-3-12(44)24(48)28(52)16(8)17-9(40(61)66-35)4-13(45)25(49)29(17)53/h2-5,15,22,35-37,43-58H,6H2,1H3
InChI Key GTHKFYXPOPHMRR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H30O26
Molecular Weight 950.70 g/mol
Exact Mass 950.10253106 g/mol
Topological Polar Surface Area (TPSA) 455.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-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 + 0.7722 77.22%
Caco-2 - 0.8746 87.46%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6120 61.20%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.7605 76.05%
OATP1B3 inhibitior + 0.9518 95.18%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9712 97.12%
P-glycoprotein inhibitior + 0.7275 72.75%
P-glycoprotein substrate - 0.5485 54.85%
CYP3A4 substrate + 0.6560 65.60%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.8465 84.65%
CYP2C9 inhibition - 0.9080 90.80%
CYP2C19 inhibition - 0.9390 93.90%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition - 0.9026 90.26%
CYP2C8 inhibition + 0.5054 50.54%
CYP inhibitory promiscuity - 0.9165 91.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6607 66.07%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8899 88.99%
Skin irritation - 0.8029 80.29%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis + 0.5746 57.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8465 84.65%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9079 90.79%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5691 56.91%
Acute Oral Toxicity (c) III 0.7103 71.03%
Estrogen receptor binding + 0.8020 80.20%
Androgen receptor binding + 0.7434 74.34%
Thyroid receptor binding + 0.5337 53.37%
Glucocorticoid receptor binding + 0.6703 67.03%
Aromatase binding - 0.5457 54.57%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.7972 79.72%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7882 78.82%

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 99.43% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.26% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.46% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.76% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.95% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.39% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.99% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.79% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.20% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.75% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.84% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.70% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.10% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.09% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.71% 96.21%
CHEMBL2535 P11166 Glucose transporter 84.49% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.38% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 84.25% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.32% 95.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.83% 93.03%
CHEMBL4208 P20618 Proteasome component C5 82.75% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.74% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.52% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 81.03% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.58% 91.19%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.42% 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.
Paeonia lactiflora

Cross-Links

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PubChem 85316207
LOTUS LTS0053442
wikiData Q105018777