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CID 139591563

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 912d3d32-c9c3-43bb-91bc-bec9e4df3f83
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H63N7O12/c1-6-7-9-16-34-17-12-13-18-35(34)21-24-43(62)52-40(29-58)49(67)57(5)41(27-33-19-22-36(60)23-20-33)47(65)54-37(25-30(2)3)45(63)53-38(26-32-14-10-8-11-15-32)46(64)56-44(31(4)59)48(66)55-39(50(68)69)28-42(51)61/h8-24,27,30-31,37-40,44,58-60H,6-7,25-26,28-29H2,1-5H3,(H2,51,61)(H,52,62)(H,53,63)(H,54,65)(H,55,66)(H,56,64)(H,68,69)/b16-9-,24-21+,41-27+/t31?,37-,38+,39-,40-,44-/m0/s1
InChI Key LNQYORFYYXHXPB-KNYYYOTRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H63N7O12
Molecular Weight 954.10 g/mol
Exact Mass 953.45347047 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139591563

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9020 90.20%
Caco-2 - 0.8717 87.17%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7546 75.46%
OATP2B1 inhibitior - 0.5751 57.51%
OATP1B1 inhibitior + 0.8100 81.00%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior + 0.7503 75.03%
P-glycoprotein substrate + 0.8299 82.99%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition + 0.6104 61.04%
CYP2C9 inhibition - 0.7781 77.81%
CYP2C19 inhibition - 0.7315 73.15%
CYP2D6 inhibition - 0.8770 87.70%
CYP1A2 inhibition - 0.8003 80.03%
CYP2C8 inhibition + 0.7674 76.74%
CYP inhibitory promiscuity - 0.8908 89.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8110 81.10%
Carcinogenicity (trinary) Non-required 0.6413 64.13%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.7982 79.82%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7071 70.71%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6291 62.91%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6847 68.47%
Acute Oral Toxicity (c) III 0.6736 67.36%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.8302 83.02%
Thyroid receptor binding + 0.6195 61.95%
Glucocorticoid receptor binding + 0.6136 61.36%
Aromatase binding + 0.5322 53.22%
PPAR gamma + 0.7801 78.01%
Honey bee toxicity - 0.7266 72.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9263 92.63%

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
CHEMBL2581 P07339 Cathepsin D 99.88% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.55% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.96% 99.17%
CHEMBL3837 P07711 Cathepsin L 97.95% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.94% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 95.66% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.01% 100.00%
CHEMBL236 P41143 Delta opioid receptor 93.40% 99.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.05% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 92.97% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.51% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.83% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.99% 96.47%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.25% 93.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.89% 100.00%
CHEMBL268 P43235 Cathepsin K 89.59% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.03% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.29% 97.23%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 86.97% 97.43%
CHEMBL242 Q92731 Estrogen receptor beta 86.87% 98.35%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 86.40% 92.80%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.94% 95.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.87% 91.81%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.14% 86.33%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.35% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.59% 90.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.32% 97.64%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.82% 89.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.78% 93.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.15% 88.00%

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 139591563
LOTUS LTS0121407
wikiData Q105154444