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(6Z,15Z)-3-[[2-[13-[carbamimidoyl(hydroxy)amino]tridecanoylamino]acetyl]amino]-6,15-di(ethylidene)-4,7,10,13,16,19-hexaoxo-9-propan-2-yl-23-oxa-1-thia-5,8,11,14,17,20-hexazaspiro[11.12]tetracosane-21-carboxylic 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 e99feea5-f56e-4ef9-af67-4a4f9d2d924d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (6Z,15Z)-3-[[2-[13-[carbamimidoyl(hydroxy)amino]tridecanoylamino]acetyl]amino]-6,15-di(ethylidene)-4,7,10,13,16,19-hexaoxo-9-propan-2-yl-23-oxa-1-thia-5,8,11,14,17,20-hexazaspiro[11.12]tetracosane-21-carboxylic acid
SMILES (Canonical) CC=C1C(=O)NC(C(=O)NC2(COCC(NC(=O)CNC(=O)C(=CC)NC2=O)C(=O)O)SCC(C(=O)N1)NC(=O)CNC(=O)CCCCCCCCCCCCN(C(=N)N)O)C(C)C
SMILES (Isomeric) C/C=C\1/C(=O)NC(C(=O)NC2(COCC(NC(=O)CNC(=O)/C(=C/C)/NC2=O)C(=O)O)SCC(C(=O)N1)NC(=O)CNC(=O)CCCCCCCCCCCCN(C(=N)N)O)C(C)C
InChI InChI=1S/C40H65N11O12S/c1-5-25-33(55)44-20-31(54)45-27(37(59)60)21-63-23-40(38(61)48-25)50-36(58)32(24(3)4)49-34(56)26(6-2)47-35(57)28(22-64-40)46-30(53)19-43-29(52)17-15-13-11-9-7-8-10-12-14-16-18-51(62)39(41)42/h5-6,24,27-28,32,62H,7-23H2,1-4H3,(H3,41,42)(H,43,52)(H,44,55)(H,45,54)(H,46,53)(H,47,57)(H,48,61)(H,49,56)(H,50,58)(H,59,60)/b25-5-,26-6-
InChI Key PTYVEXGUSAHAPQ-VKDZDHJZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H65N11O12S
Molecular Weight 924.10 g/mol
Exact Mass 923.45348772 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6Z,15Z)-3-[[2-[13-[carbamimidoyl(hydroxy)amino]tridecanoylamino]acetyl]amino]-6,15-di(ethylidene)-4,7,10,13,16,19-hexaoxo-9-propan-2-yl-23-oxa-1-thia-5,8,11,14,17,20-hexazaspiro[11.12]tetracosane-21-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4640 46.40%
Caco-2 - 0.8567 85.67%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4817 48.17%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9345 93.45%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8514 85.14%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 0.6054 60.54%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition - 0.7223 72.23%
CYP2C9 inhibition - 0.7573 75.73%
CYP2C19 inhibition - 0.6980 69.80%
CYP2D6 inhibition - 0.8765 87.65%
CYP1A2 inhibition - 0.7291 72.91%
CYP2C8 inhibition + 0.7371 73.71%
CYP inhibitory promiscuity - 0.9715 97.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4509 45.09%
Eye corrosion - 0.9773 97.73%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7501 75.01%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4027 40.27%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8145 81.45%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8365 83.65%
Acute Oral Toxicity (c) III 0.5460 54.60%
Estrogen receptor binding + 0.7738 77.38%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.5464 54.64%
Glucocorticoid receptor binding + 0.5413 54.13%
Aromatase binding + 0.6652 66.52%
PPAR gamma + 0.7059 70.59%
Honey bee toxicity - 0.7109 71.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6524 65.24%
Fish aquatic toxicity + 0.8135 81.35%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.74% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.55% 85.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.00% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.47% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 95.93% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.91% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.85% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.17% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.89% 93.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.14% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.62% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 93.51% 85.11%
CHEMBL255 P29275 Adenosine A2b receptor 93.34% 98.59%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.21% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.11% 93.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.69% 83.10%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 92.24% 89.33%
CHEMBL3384 Q16512 Protein kinase N1 92.15% 80.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.15% 99.23%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 91.04% 95.20%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.96% 94.66%
CHEMBL236 P41143 Delta opioid receptor 90.48% 99.35%
CHEMBL1829 O15379 Histone deacetylase 3 90.28% 95.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.16% 80.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.56% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.42% 99.17%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.38% 96.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.49% 88.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.25% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.25% 95.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.08% 88.56%
CHEMBL226 P30542 Adenosine A1 receptor 86.34% 95.93%
CHEMBL2514 O95665 Neurotensin receptor 2 86.15% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.75% 96.67%
CHEMBL3524 P56524 Histone deacetylase 4 85.68% 92.97%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 85.61% 81.14%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 85.08% 98.24%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 84.58% 81.58%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 84.58% 80.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.06% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.55% 82.69%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.70% 96.90%
CHEMBL325 Q13547 Histone deacetylase 1 82.49% 95.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.60% 96.77%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 81.50% 95.27%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.28% 89.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.88% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 80.42% 91.19%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.23% 97.88%

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 152771952
LOTUS LTS0257112
wikiData Q105214981