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N-[6-hydroxy-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide

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 7f079c2b-679f-4fc7-bf75-1091e862b354
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-[6-hydroxy-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H111N11O13/c1-19-22-23-24-25-26-28-39(6)53(81)72-30-27-29-46(72)51(79)65-45(34-37(4)33-44(75)35-43(74)21-3)50(78)63-41(8)48(76)67-61(16,17)57(85)70-59(12,13)55(83)66-47(38(5)20-2)52(80)64-42(9)49(77)68-60(14,15)56(84)69-58(10,11)54(82)62-40(7)36-71(18)31-32-73/h37-42,44-47,73,75H,19-36H2,1-18H3,(H,62,82)(H,63,78)(H,64,80)(H,65,79)(H,66,83)(H,67,76)(H,68,77)(H,69,84)(H,70,85)
InChI Key OWSWXCJWFTUXHT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H111N11O13
Molecular Weight 1206.60 g/mol
Exact Mass 1205.83628264 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 14
H-Bond Donor 11
Rotatable Bonds 39

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-hydroxy-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8256 82.56%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5071 50.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9570 95.70%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.8569 85.69%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7331 73.31%
CYP3A4 inhibition - 0.8261 82.61%
CYP2C9 inhibition - 0.8975 89.75%
CYP2C19 inhibition - 0.8428 84.28%
CYP2D6 inhibition - 0.8820 88.20%
CYP1A2 inhibition - 0.9372 93.72%
CYP2C8 inhibition + 0.6222 62.22%
CYP inhibitory promiscuity - 0.9880 98.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6150 61.50%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7970 79.70%
Skin corrosion - 0.8540 85.40%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6827 68.27%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5270 52.70%
Acute Oral Toxicity (c) III 0.6680 66.80%
Estrogen receptor binding + 0.6419 64.19%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.6047 60.47%
Glucocorticoid receptor binding + 0.7508 75.08%
Aromatase binding + 0.7508 75.08%
PPAR gamma + 0.7829 78.29%
Honey bee toxicity - 0.7804 78.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5501 55.01%
Fish aquatic toxicity - 0.6213 62.13%

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
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.21% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 99.18% 98.10%
CHEMBL230 P35354 Cyclooxygenase-2 99.03% 89.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.88% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4123 P30989 Neurotensin receptor 1 98.46% 96.67%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 98.45% 92.86%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 98.42% 95.52%
CHEMBL4801 P29466 Caspase-1 98.41% 96.85%
CHEMBL2514 O95665 Neurotensin receptor 2 98.19% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.00% 93.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 97.07% 92.12%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.86% 95.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.73% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 95.99% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.63% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.55% 91.81%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 95.48% 99.77%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.41% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.85% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.85% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.71% 96.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.32% 97.29%
CHEMBL236 P41143 Delta opioid receptor 94.27% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.08% 99.17%
CHEMBL240 Q12809 HERG 93.43% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.19% 97.25%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 93.19% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 93.12% 95.36%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 93.08% 97.43%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 92.89% 97.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 92.38% 98.94%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.26% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.91% 90.71%
CHEMBL1873 P00750 Tissue-type plasminogen activator 91.54% 93.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.26% 97.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.17% 91.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.14% 96.31%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 90.91% 94.05%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.55% 98.24%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 90.47% 99.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 90.09% 97.86%
CHEMBL283 P08254 Matrix metalloproteinase 3 89.79% 97.29%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 89.73% 85.40%
CHEMBL4040 P28482 MAP kinase ERK2 89.71% 83.82%
CHEMBL204 P00734 Thrombin 89.61% 96.01%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.94% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.59% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.28% 97.14%
CHEMBL2885 P07451 Carbonic anhydrase III 87.92% 87.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.81% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.24% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.90% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.86% 90.08%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.27% 96.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.97% 82.38%
CHEMBL4581 P52732 Kinesin-like protein 1 85.88% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.88% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.85% 96.95%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 85.56% 83.14%
CHEMBL274 P51681 C-C chemokine receptor type 5 85.07% 98.77%
CHEMBL3691 Q13822 Autotaxin 84.87% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.86% 95.89%
CHEMBL2474 P53582 Methionine aminopeptidase 1 84.74% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 84.58% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.05% 93.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.90% 93.10%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.68% 99.17%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.65% 97.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.41% 96.33%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.14% 95.27%
CHEMBL5028 O14672 ADAM10 82.80% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.24% 93.04%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.12% 97.50%
CHEMBL3176 O43603 Galanin receptor 2 82.12% 98.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.87% 98.46%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.69% 96.21%
CHEMBL249 P25103 Neurokinin 1 receptor 81.29% 99.17%
CHEMBL3018 Q9Y5Y6 Matriptase 81.23% 98.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.91% 97.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.84% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.35% 99.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.08% 96.00%

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 75001277
LOTUS LTS0243208
wikiData Q104193899