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4-[[9-(3-Amino-3-oxopropyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydodec-5-enoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic 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 06d0db26-0bcc-4842-81fe-37b3dbf0d7a6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[9-(3-amino-3-oxopropyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydodec-5-enoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical) CCCCCCC=CCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)C)O
SMILES (Isomeric) CCCCCCC=CCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)C)O
InChI InChI=1S/C55H95N9O14/c1-13-14-15-16-17-18-19-20-36(65)28-45(67)57-38(23-30(2)3)49(71)61-42(29-46(68)69)53(75)64-47-35(12)78-55(77)43(27-34(10)11)63-52(74)40(25-32(6)7)59-48(70)37(21-22-44(56)66)58-50(72)39(24-31(4)5)60-51(73)41(26-33(8)9)62-54(47)76/h18-19,30-43,47,65H,13-17,20-29H2,1-12H3,(H2,56,66)(H,57,67)(H,58,72)(H,59,70)(H,60,73)(H,61,71)(H,62,76)(H,63,74)(H,64,75)(H,68,69)
InChI Key GBQVGCQSRLBIPS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H95N9O14
Molecular Weight 1106.40 g/mol
Exact Mass 1105.69984874 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[9-(3-Amino-3-oxopropyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydodec-5-enoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5898 58.98%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5086 50.86%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.7744 77.44%
OATP1B3 inhibitior + 0.8752 87.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.9350 93.50%
P-glycoprotein inhibitior + 0.7410 74.10%
P-glycoprotein substrate + 0.8477 84.77%
CYP3A4 substrate + 0.6927 69.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition + 0.5425 54.25%
CYP2C9 inhibition - 0.9133 91.33%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9124 91.24%
CYP2C8 inhibition + 0.6330 63.30%
CYP inhibitory promiscuity - 0.9730 97.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3797 37.97%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8626 86.26%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8022 80.22%
Acute Oral Toxicity (c) III 0.6904 69.04%
Estrogen receptor binding + 0.7892 78.92%
Androgen receptor binding + 0.7090 70.90%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6403 64.03%
Aromatase binding + 0.6565 65.65%
PPAR gamma + 0.7888 78.88%
Honey bee toxicity - 0.8002 80.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.8288 82.88%

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 99.80% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.72% 96.61%
CHEMBL3468 P55210 Caspase-7 99.29% 95.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.26% 99.17%
CHEMBL4801 P29466 Caspase-1 99.12% 96.85%
CHEMBL230 P35354 Cyclooxygenase-2 97.83% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.64% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.20% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 96.83% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.75% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.48% 92.08%
CHEMBL236 P41143 Delta opioid receptor 95.37% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 94.02% 90.20%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 92.97% 92.32%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.30% 91.81%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.12% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 92.04% 89.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.15% 96.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.88% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.98% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.51% 95.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.94% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.63% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.97% 97.29%
CHEMBL2514 O95665 Neurotensin receptor 2 87.58% 100.00%
CHEMBL2334 P42574 Caspase-3 86.90% 98.25%
CHEMBL1781 P11387 DNA topoisomerase I 86.86% 97.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.59% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.42% 97.23%
CHEMBL3776 Q14790 Caspase-8 86.30% 97.06%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.63% 93.00%
CHEMBL3891 P07384 Calpain 1 85.31% 93.04%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.25% 97.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.90% 98.05%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.62% 88.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.55% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.19% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.34% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.28% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.60% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.34% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

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 162829633
LOTUS LTS0141246
wikiData Q104167028