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2-amino-3-(3,4-dihydroxyphenyl)-N-[3-oxo-1-(3,4,5-trihydroxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethenylamino]prop-1-en-2-yl]propanamide

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 c50a2fc5-035f-4a8d-b2ac-0cde384d5c8f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-amino-3-(3,4-dihydroxyphenyl)-N-[3-oxo-1-(3,4,5-trihydroxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethenylamino]prop-1-en-2-yl]propanamide
SMILES (Canonical) C1=CC(=C(C=C1CC(C(=O)NC(=CC2=CC(=C(C(=C2)O)O)O)C(=O)NC=CC3=CC(=C(C(=C3)O)O)O)N)O)O
SMILES (Isomeric) C1=CC(=C(C=C1CC(C(=O)NC(=CC2=CC(=C(C(=C2)O)O)O)C(=O)NC=CC3=CC(=C(C(=C3)O)O)O)N)O)O
InChI InChI=1S/C26H25N3O10/c27-15(5-12-1-2-17(30)18(31)7-12)25(38)29-16(6-14-10-21(34)24(37)22(35)11-14)26(39)28-4-3-13-8-19(32)23(36)20(33)9-13/h1-4,6-11,15,30-37H,5,27H2,(H,28,39)(H,29,38)
InChI Key RVTYQZZPGQSKMN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H25N3O10
Molecular Weight 539.50 g/mol
Exact Mass 539.15399400 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-3-(3,4-dihydroxyphenyl)-N-[3-oxo-1-(3,4,5-trihydroxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethenylamino]prop-1-en-2-yl]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9021 90.21%
Caco-2 - 0.9223 92.23%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.4702 47.02%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.9045 90.45%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior + 0.8209 82.09%
P-glycoprotein inhibitior + 0.5711 57.11%
P-glycoprotein substrate - 0.5746 57.46%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7749 77.49%
CYP3A4 inhibition - 0.5853 58.53%
CYP2C9 inhibition - 0.8517 85.17%
CYP2C19 inhibition - 0.8711 87.11%
CYP2D6 inhibition - 0.8643 86.43%
CYP1A2 inhibition - 0.7387 73.87%
CYP2C8 inhibition + 0.5283 52.83%
CYP inhibitory promiscuity - 0.7345 73.45%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.7511 75.11%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9307 93.07%
Skin irritation - 0.7817 78.17%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6606 66.06%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5561 55.61%
skin sensitisation - 0.8095 80.95%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8763 87.63%
Acute Oral Toxicity (c) III 0.6948 69.48%
Estrogen receptor binding + 0.7196 71.96%
Androgen receptor binding + 0.9243 92.43%
Thyroid receptor binding + 0.5344 53.44%
Glucocorticoid receptor binding + 0.6996 69.96%
Aromatase binding - 0.5474 54.74%
PPAR gamma + 0.7790 77.90%
Honey bee toxicity - 0.8290 82.90%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8922 89.22%

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 99.46% 91.11%
CHEMBL236 P41143 Delta opioid receptor 96.83% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.54% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 95.25% 90.24%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.78% 92.29%
CHEMBL233 P35372 Mu opioid receptor 92.87% 97.93%
CHEMBL2581 P07339 Cathepsin D 92.53% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.27% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.92% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.18% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.78% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 89.66% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.02% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.82% 99.17%
CHEMBL3194 P02766 Transthyretin 86.68% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.55% 99.15%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.49% 83.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.29% 95.58%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 83.27% 83.65%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.19% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.18% 90.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.07% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.03% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.76% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.39% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.30% 100.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.05% 98.11%

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.
There are no matching plants.

Cross-Links

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PubChem 74051826
LOTUS LTS0209908
wikiData Q105246315