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N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-(4-methylhex-2-enoyl)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 9d12a62f-aae6-4d24-b5d5-061a5a960e4a
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-(4-methylhex-2-enoyl)pyrrolidine-2-carboxamide
SMILES (Canonical) CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CN(C)C)C
SMILES (Isomeric) CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CN(C)C)C
InChI InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)
InChI Key FOAIGCPESMNWQP-UHFFFAOYSA-N
Popularity 36 references in papers

Physical and Chemical Properties

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Molecular Formula C62H111N11O13
Molecular Weight 1218.60 g/mol
Exact Mass 1217.83628264 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 14
H-Bond Donor 11
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-(4-methylhex-2-enoyl)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 + 0.7359 73.59%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5175 51.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9480 94.80%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.8621 86.21%
CYP3A4 substrate + 0.7494 74.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8239 82.39%
CYP3A4 inhibition - 0.8961 89.61%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.8416 84.16%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.8994 89.94%
CYP2C8 inhibition + 0.7079 70.79%
CYP inhibitory promiscuity - 0.9844 98.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7765 77.65%
Skin corrosion - 0.8632 86.32%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6973 69.73%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7045 70.45%
Acute Oral Toxicity (c) III 0.6500 65.00%
Estrogen receptor binding + 0.6530 65.30%
Androgen receptor binding + 0.7241 72.41%
Thyroid receptor binding + 0.6306 63.06%
Glucocorticoid receptor binding + 0.7309 73.09%
Aromatase binding + 0.7241 72.41%
PPAR gamma + 0.8020 80.20%
Honey bee toxicity - 0.6662 66.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5124 51.24%
Fish aquatic toxicity - 0.4042 40.42%

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
CHEMBL3837 P07711 Cathepsin L 99.92% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL4801 P29466 Caspase-1 98.85% 96.85%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.92% 98.33%
CHEMBL4072 P07858 Cathepsin B 97.50% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.35% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.92% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 96.41% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 96.11% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.01% 98.05%
CHEMBL2514 O95665 Neurotensin receptor 2 95.88% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.41% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.30% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.41% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.27% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.15% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.84% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.66% 97.14%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 92.63% 98.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.59% 97.21%
CHEMBL236 P41143 Delta opioid receptor 92.32% 99.35%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 92.26% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.04% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.80% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 91.64% 91.19%
CHEMBL283 P08254 Matrix metalloproteinase 3 91.52% 97.29%
CHEMBL255 P29275 Adenosine A2b receptor 91.05% 98.59%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.60% 85.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.57% 97.29%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 90.34% 97.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 90.26% 95.52%
CHEMBL3468 P55210 Caspase-7 90.25% 95.68%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.25% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 90.15% 96.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.13% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.12% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.05% 96.90%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.67% 97.47%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.66% 95.36%
CHEMBL4015 P41597 C-C chemokine receptor type 2 89.54% 98.57%
CHEMBL3776 Q14790 Caspase-8 89.50% 97.06%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 89.49% 95.27%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.26% 96.00%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 89.13% 94.05%
CHEMBL206 P03372 Estrogen receptor alpha 88.89% 97.64%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.87% 89.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.59% 89.50%
CHEMBL228 P31645 Serotonin transporter 87.79% 95.51%
CHEMBL226 P30542 Adenosine A1 receptor 87.62% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.30% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.07% 89.00%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 86.73% 81.88%
CHEMBL2996 Q05655 Protein kinase C delta 86.65% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.26% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.95% 85.11%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 85.81% 93.85%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.26% 99.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.89% 99.23%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.75% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.70% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.46% 95.89%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.35% 100.00%
CHEMBL3176 O43603 Galanin receptor 2 82.88% 98.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.88% 94.33%
CHEMBL299 P17252 Protein kinase C alpha 82.42% 98.03%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.92% 96.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.68% 96.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.60% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.43% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.17% 97.09%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.65% 92.80%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.53% 92.38%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.16% 96.37%

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.
Vaccinium myrtillus

Cross-Links

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PubChem 156861
LOTUS LTS0228886
wikiData Q105239519