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(4R)-5-[[(2S,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic 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 06d8afb0-d699-478e-9c66-efac8d4061f2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (4R)-5-[[(2S,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H96N16O17S/c1-9-35(7)52(81-56(90)41(21-22-49(83)84)73-57(91)42(25-33(3)4)74-62(96)47-31-99-65(79-47)53(87)36(8)10-2)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)80-51(34(5)6)64(98)78-43(26-37-17-12-11-13-18-37)58(92)75-44(27-38-30-68-32-70-38)59(93)77-46(29-50(85)86)61(95)76-45(28-48(67)82)60(94)72-39/h11-13,17-18,30-36,39-46,51-52H,9-10,14-16,19-29,66H2,1-8H3,(H2,67,82)(H,68,70)(H,69,97)(H,71,88)(H,72,94)(H,73,91)(H,74,96)(H,75,92)(H,76,95)(H,77,93)(H,78,98)(H,80,89)(H,81,90)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1
InChI Key YGTICOPETLIWNI-XMMRDIHPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H96N16O17S
Molecular Weight 1405.60 g/mol
Exact Mass 1404.68600683 g/mol
Topological Polar Surface Area (TPSA) 551.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.96
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-5-[[(2S,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6767 67.67%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5328 53.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9830 98.30%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8948 89.48%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate + 0.5862 58.62%
CYP2D6 substrate - 0.8508 85.08%
CYP3A4 inhibition - 0.8632 86.32%
CYP2C9 inhibition - 0.8439 84.39%
CYP2C19 inhibition - 0.7928 79.28%
CYP2D6 inhibition - 0.9323 93.23%
CYP1A2 inhibition - 0.8557 85.57%
CYP2C8 inhibition + 0.8189 81.89%
CYP inhibitory promiscuity - 0.8133 81.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6028 60.28%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6967 69.67%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8528 85.28%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9262 92.62%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7733 77.33%
Acute Oral Toxicity (c) III 0.5871 58.71%
Estrogen receptor binding - 0.4742 47.42%
Androgen receptor binding + 0.7377 73.77%
Thyroid receptor binding + 0.7469 74.69%
Glucocorticoid receptor binding + 0.8118 81.18%
Aromatase binding + 0.7844 78.44%
PPAR gamma + 0.7418 74.18%
Honey bee toxicity - 0.6831 68.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7097 70.97%

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 99.89% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.64% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.91% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 97.82% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.31% 98.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 97.03% 88.42%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.95% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 95.80% 90.20%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 95.67% 90.24%
CHEMBL202 P00374 Dihydrofolate reductase 95.45% 89.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 95.15% 96.90%
CHEMBL1293287 P14735 Insulin-degrading enzyme 94.96% 88.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.87% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.64% 93.00%
CHEMBL3837 P07711 Cathepsin L 94.04% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.52% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.86% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 91.25% 100.00%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 90.86% 95.20%
CHEMBL4071 P08311 Cathepsin G 90.73% 94.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.57% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.17% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.11% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.77% 95.00%
CHEMBL1628481 P35414 Apelin receptor 88.12% 97.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.92% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.78% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.50% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.00% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.64% 85.31%
CHEMBL255 P29275 Adenosine A2b receptor 86.57% 98.59%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 86.08% 97.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.75% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 85.09% 94.75%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.88% 82.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.36% 98.05%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.28% 98.94%
CHEMBL1781 P11387 DNA topoisomerase I 83.70% 97.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.01% 95.50%
CHEMBL5028 O14672 ADAM10 82.72% 97.50%
CHEMBL3891 P07384 Calpain 1 82.19% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 81.85% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.71% 90.08%
CHEMBL4801 P29466 Caspase-1 81.09% 96.85%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.62% 82.38%

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 9989095
LOTUS LTS0049843
wikiData Q77561497