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2-[[1-[[(2R,3R)-3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

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 baa4a5e1-3037-4aad-ba0d-3eb3b352ba7f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[1-[[(2R,3R)-3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCS(=O)C)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N
SMILES (Isomeric) C[C@H]([C@H](C(=O)N/C=C\1/C[C@@H]([C@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCS(=O)C)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N
InChI InChI=1S/C38H48N8O13S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(59-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-60(3)58)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19-/t20-,26?,27?,28?,29+,31-,35+,60?/m1/s1
InChI Key KSSVDLPPVRJSAB-PTACSLIUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H48N8O13S
Molecular Weight 856.90 g/mol
Exact Mass 856.30615479 g/mol
Topological Polar Surface Area (TPSA) 339.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -1.78
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1-[[(2R,3R)-3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8046 80.46%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.3649 36.49%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8313 83.13%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7561 75.61%
BSEP inhibitior + 0.9144 91.44%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.8466 84.66%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8512 85.12%
CYP3A4 inhibition + 0.5892 58.92%
CYP2C9 inhibition - 0.7162 71.62%
CYP2C19 inhibition - 0.7388 73.88%
CYP2D6 inhibition - 0.8493 84.93%
CYP1A2 inhibition - 0.7402 74.02%
CYP2C8 inhibition + 0.7094 70.94%
CYP inhibitory promiscuity - 0.9167 91.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5616 56.16%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7620 76.20%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4045 40.45%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5947 59.47%
skin sensitisation - 0.8373 83.73%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7968 79.68%
Acute Oral Toxicity (c) III 0.5965 59.65%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding + 0.5974 59.74%
Glucocorticoid receptor binding + 0.6020 60.20%
Aromatase binding + 0.5948 59.48%
PPAR gamma + 0.7674 76.74%
Honey bee toxicity - 0.6776 67.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9213 92.13%

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
CHEMBL236 P41143 Delta opioid receptor 99.86% 99.35%
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.63% 95.56%
CHEMBL3837 P07711 Cathepsin L 95.56% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.27% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.08% 95.93%
CHEMBL4072 P07858 Cathepsin B 93.71% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.32% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.29% 90.08%
CHEMBL233 P35372 Mu opioid receptor 92.90% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.15% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 91.14% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.68% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.26% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 89.95% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.57% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.44% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.19% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.88% 85.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.33% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.20% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.62% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.64% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.53% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.44% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 85.83% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.78% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.72% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.68% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.61% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.58% 88.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.50% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.21% 85.14%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 82.81% 80.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.74% 82.86%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.50% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.47% 98.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.79% 95.58%
CHEMBL5028 O14672 ADAM10 80.59% 97.50%

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 162820817
LOTUS LTS0001147
wikiData Q105145575