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[2-[(16-Ethenyl-5-hydroxy-4-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

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 2981c4e9-323c-4f7d-acf3-a2a4eec6f7d9
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [2-[(16-ethenyl-5-hydroxy-4-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H41NO14/c1-5-19-21-13-23-20-14-25(45-2)24(39)12-18(20)8-9-37(23)34(44)22(21)16-48-35(19)51-36-33(32(43)31(42)28(15-38)49-36)50-29(40)7-6-17-10-26(46-3)30(41)27(11-17)47-4/h5-7,10-12,14,16,19,21,23,28,31-33,35-36,38-39,41-43H,1,8-9,13,15H2,2-4H3
InChI Key XMVSNQFJQQVFKK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H41NO14
Molecular Weight 711.70 g/mol
Exact Mass 711.25270498 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.69
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[(16-Ethenyl-5-hydroxy-4-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5601 56.01%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.5811 58.11%
OATP2B1 inhibitior + 0.5673 56.73%
OATP1B1 inhibitior + 0.7969 79.69%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8468 84.68%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.6746 67.46%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.7538 75.38%
CYP2C9 inhibition - 0.8274 82.74%
CYP2C19 inhibition - 0.8632 86.32%
CYP2D6 inhibition - 0.8985 89.85%
CYP1A2 inhibition - 0.7967 79.67%
CYP2C8 inhibition + 0.7320 73.20%
CYP inhibitory promiscuity - 0.9211 92.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4928 49.28%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.6432 64.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6595 65.95%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9449 94.49%
Acute Oral Toxicity (c) III 0.6408 64.08%
Estrogen receptor binding + 0.8143 81.43%
Androgen receptor binding + 0.6793 67.93%
Thyroid receptor binding + 0.5399 53.99%
Glucocorticoid receptor binding + 0.7069 70.69%
Aromatase binding + 0.5351 53.51%
PPAR gamma + 0.7081 70.81%
Honey bee toxicity - 0.6924 69.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9096 90.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.81% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.02% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.77% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.73% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.47% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.67% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.96% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.10% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.76% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.29% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.05% 89.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.70% 97.21%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.96% 90.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.81% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.65% 80.78%
CHEMBL5255 O00206 Toll-like receptor 4 83.26% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.76% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.68% 91.03%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.38% 98.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.04% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.89% 90.00%
CHEMBL2056 P21728 Dopamine D1 receptor 80.53% 91.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.24% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.05% 95.83%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163097427
LOTUS LTS0054147
wikiData Q105331448