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Methyl 1-[2-[[1-[5-amino-2-[[2-[[2-[[2-[9-[4-(4-hydroxyphenyl)butanoylamino]nonanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

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 bb3b2b34-ec8d-4e8e-b8e3-c37a0e3c6bf9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name methyl 1-[2-[[1-[5-amino-2-[[2-[[2-[[2-[9-[4-(4-hydroxyphenyl)butanoylamino]nonanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H99N9O12/c1-11-44(6)56(68-58(78)51(40-42(2)3)69(7)55(77)30-19-14-12-13-15-20-37-66-54(76)29-21-26-45-31-33-47(74)34-32-45)63(83)71(9)57(43(4)5)59(79)67-48(35-36-53(65)75)60(80)72-38-22-27-49(72)61(81)70(8)52(41-46-24-17-16-18-25-46)62(82)73-39-23-28-50(73)64(84)85-10/h16-18,24-25,31-34,42-44,48-52,56-57,74H,11-15,19-23,26-30,35-41H2,1-10H3,(H2,65,75)(H,66,76)(H,67,79)(H,68,78)
InChI Key NSVRPKQYFYOKJR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C64H99N9O12
Molecular Weight 1186.50 g/mol
Exact Mass 1185.74131963 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 1-[2-[[1-[5-amino-2-[[2-[[2-[[2-[9-[4-(4-hydroxyphenyl)butanoylamino]nonanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8842 88.42%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4987 49.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9712 97.12%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.8919 89.19%
CYP3A4 substrate + 0.7565 75.65%
CYP2C9 substrate - 0.6054 60.54%
CYP2D6 substrate - 0.8312 83.12%
CYP3A4 inhibition + 0.6998 69.98%
CYP2C9 inhibition - 0.6775 67.75%
CYP2C19 inhibition - 0.6169 61.69%
CYP2D6 inhibition - 0.8428 84.28%
CYP1A2 inhibition - 0.9610 96.10%
CYP2C8 inhibition + 0.7661 76.61%
CYP inhibitory promiscuity - 0.8116 81.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.8015 80.15%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6620 66.20%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.9107 91.07%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7096 70.96%
Acute Oral Toxicity (c) III 0.6511 65.11%
Estrogen receptor binding + 0.7087 70.87%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.6314 63.14%
Glucocorticoid receptor binding + 0.7171 71.71%
Aromatase binding + 0.7067 70.67%
PPAR gamma + 0.7862 78.62%
Honey bee toxicity - 0.6393 63.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9404 94.04%

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 99.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL3837 P07711 Cathepsin L 99.52% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 98.55% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.06% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.76% 95.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.06% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 96.73% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 96.59% 90.24%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 95.89% 98.24%
CHEMBL221 P23219 Cyclooxygenase-1 95.51% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 95.13% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.08% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.79% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.68% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.14% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.82% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.23% 97.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.42% 95.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.32% 97.14%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 92.29% 96.25%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 92.25% 96.67%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.21% 96.67%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 91.79% 95.52%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.78% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.70% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.57% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.22% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 90.87% 98.10%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 90.74% 83.14%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.58% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 90.16% 90.20%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 89.73% 89.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.71% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.60% 82.38%
CHEMBL3902 P09211 Glutathione S-transferase Pi 89.19% 93.81%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.30% 82.86%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.25% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 87.93% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.90% 92.86%
CHEMBL4208 P20618 Proteasome component C5 87.89% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.27% 97.21%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.05% 96.03%
CHEMBL233 P35372 Mu opioid receptor 85.84% 97.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.78% 94.66%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.84% 96.37%
CHEMBL204 P00734 Thrombin 84.29% 96.01%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.16% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.14% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.98% 96.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.25% 85.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.18% 96.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.09% 86.67%
CHEMBL5028 O14672 ADAM10 80.61% 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 163111693
LOTUS LTS0107189
wikiData Q104887259