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[2-[(16-Ethenyl-4,5-dihydroxy-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 7efc4e5b-d698-40c5-959e-9ce745ae3705
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [2-[(16-ethenyl-4,5-dihydroxy-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/C35H39NO14/c1-4-18-20-12-22-19-13-24(39)23(38)11-17(19)7-8-36(22)33(44)21(20)15-47-34(18)50-35-32(31(43)30(42)27(14-37)48-35)49-28(40)6-5-16-9-25(45-2)29(41)26(10-16)46-3/h4-6,9-11,13,15,18,20,22,27,30-32,34-35,37-39,41-43H,1,7-8,12,14H2,2-3H3
InChI Key XJUWVEYHINVAMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H39NO14
Molecular Weight 697.70 g/mol
Exact Mass 697.23705492 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[(16-Ethenyl-4,5-dihydroxy-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 - 0.5157 51.57%
Caco-2 - 0.8753 87.53%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.5930 59.30%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8109 81.09%
P-glycoprotein inhibitior + 0.7220 72.20%
P-glycoprotein substrate + 0.6845 68.45%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8574 85.74%
CYP3A4 inhibition - 0.8361 83.61%
CYP2C9 inhibition - 0.8245 82.45%
CYP2C19 inhibition - 0.8234 82.34%
CYP2D6 inhibition - 0.8815 88.15%
CYP1A2 inhibition - 0.7604 76.04%
CYP2C8 inhibition + 0.7157 71.57%
CYP inhibitory promiscuity - 0.9050 90.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5184 51.84%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7682 76.82%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.6232 62.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6511 65.11%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8610 86.10%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9476 94.76%
Acute Oral Toxicity (c) III 0.6357 63.57%
Estrogen receptor binding + 0.8140 81.40%
Androgen receptor binding + 0.6871 68.71%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.6792 67.92%
Aromatase binding + 0.5385 53.85%
PPAR gamma + 0.6790 67.90%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9109 91.09%

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 99.36% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.18% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.44% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.37% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.47% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.71% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.91% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.78% 91.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.74% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.78% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.20% 80.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.95% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.49% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.97% 92.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.90% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.76% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.21% 96.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.99% 90.24%
CHEMBL4208 P20618 Proteasome component C5 81.78% 90.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.38% 98.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.04% 95.83%
CHEMBL2056 P21728 Dopamine D1 receptor 80.71% 91.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%

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 162891633
LOTUS LTS0144813
wikiData Q105329227