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(Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide

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 e96d0bb3-6cd0-4c63-93f9-ee573b0def81
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H87N13O19/c1-7-8-9-10-11-12-13-20-41(70)58-40-30-83-44(73)27-55-46(74)36(18-15-22-63(81)33(5)68)57-42(71)25-54-48(76)38(28-65)52-24-35(17-14-21-62(80)32(4)67)56-49(77)39(29-66)60-51(79)45(31(2)3)61-43(72)26-53-47(75)37(59-50(40)78)19-16-23-64(82)34(6)69/h12-13,31,35-40,45,52,65-66,80-82H,7-11,14-30H2,1-6H3,(H,53,75)(H,54,76)(H,55,74)(H,56,77)(H,57,71)(H,58,70)(H,59,78)(H,60,79)(H,61,72)/b13-12-/t35?,36?,37?,38-,39-,40-,45+/m0/s1
InChI Key JDWVQCZFRCKRNF-VVFKJMDVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C51H87N13O19
Molecular Weight 1186.30 g/mol
Exact Mass 1185.62411760 g/mol
Topological Polar Surface Area (TPSA) 462.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -4.63
H-Bond Acceptor 20
H-Bond Donor 15
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7998 79.98%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9619 96.19%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.8442 84.42%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition + 0.5131 51.31%
CYP2C9 inhibition - 0.8341 83.41%
CYP2C19 inhibition - 0.8142 81.42%
CYP2D6 inhibition - 0.8985 89.85%
CYP1A2 inhibition - 0.8631 86.31%
CYP2C8 inhibition + 0.7153 71.53%
CYP inhibitory promiscuity - 0.9902 99.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.4635 46.35%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7561 75.61%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6741 67.41%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6450 64.50%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5851 58.51%
Acute Oral Toxicity (c) III 0.6138 61.38%
Estrogen receptor binding + 0.7178 71.78%
Androgen receptor binding + 0.6928 69.28%
Thyroid receptor binding + 0.5374 53.74%
Glucocorticoid receptor binding + 0.6085 60.85%
Aromatase binding + 0.6810 68.10%
PPAR gamma + 0.7228 72.28%
Honey bee toxicity - 0.7392 73.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6362 63.62%
Fish aquatic toxicity + 0.8611 86.11%

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
CHEMBL220 P22303 Acetylcholinesterase 99.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.13% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.74% 90.08%
CHEMBL236 P41143 Delta opioid receptor 98.34% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.17% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.82% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.62% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.17% 93.10%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.16% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.60% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.25% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.67% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.81% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.57% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 90.96% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 90.12% 89.63%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.11% 88.56%
CHEMBL299 P17252 Protein kinase C alpha 89.25% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.11% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.90% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.69% 96.47%
CHEMBL1781 P11387 DNA topoisomerase I 88.07% 97.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.63% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.95% 95.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.86% 96.11%
CHEMBL1801 P00747 Plasminogen 86.46% 92.44%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.26% 95.83%
CHEMBL255 P29275 Adenosine A2b receptor 86.20% 98.59%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.85% 92.88%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 85.47% 94.55%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.68% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.59% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.41% 91.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.08% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.93% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.73% 99.23%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.22% 96.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.15% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.09% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.65% 93.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.60% 89.67%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.25% 92.12%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.93% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.61% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.40% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.37% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 80.84% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.70% 91.24%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.61% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.54% 97.14%
CHEMBL2443 P49862 Kallikrein 7 80.43% 94.00%
CHEMBL3524 P56524 Histone deacetylase 4 80.39% 92.97%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.18% 92.32%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.06% 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 163139283
LOTUS LTS0064708
wikiData Q105125821