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(Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-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 eb5dedf9-e8b8-4128-88a0-f41ae3ee79a6
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]-18-(hydroxymethyl)-12-methyl-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) CCCCCCC=CCC(=O)NC1COC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NCC(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCN(C(=O)C)O)C(C)C)CO)CCCN(C(=O)C)O)C)CCCN(C(=O)C)O
SMILES (Isomeric) CCCCCC/C=C\CC(=O)N[C@H]1COC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@@H](NCC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)C(NC1=O)CCCN(C(=O)C)O)C(C)C)CO)CCCN(C(=O)C)O)C)CCCN(C(=O)C)O
InChI InChI=1S/C51H87N13O18/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68/h13-14,31-32,36-40,45,52,65,79-81H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71)/b14-13-/t32-,36?,37?,38?,39-,40-,45+/m0/s1
InChI Key BWUSRHCTUVBKFG-HAMDDGJVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H87N13O18
Molecular Weight 1170.30 g/mol
Exact Mass 1169.62920298 g/mol
Topological Polar Surface Area (TPSA) 442.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.60
H-Bond Acceptor 19
H-Bond Donor 14
Rotatable Bonds 22

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]-18-(hydroxymethyl)-12-methyl-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 - 0.8592 85.92%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7962 79.62%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9528 95.28%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8512 85.12%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8307 83.07%
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 + 0.7249 72.49%
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 - 0.8970 89.70%
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 + 0.6628 66.28%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6075 60.75%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5590 55.90%
Acute Oral Toxicity (c) III 0.6138 61.38%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.7008 70.08%
Thyroid receptor binding + 0.5356 53.56%
Glucocorticoid receptor binding + 0.6124 61.24%
Aromatase binding + 0.6839 68.39%
PPAR gamma + 0.7252 72.52%
Honey bee toxicity - 0.7216 72.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6030 60.30%
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 99.33% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.10% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.71% 90.08%
CHEMBL236 P41143 Delta opioid receptor 98.06% 99.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.50% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.21% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.45% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.66% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.09% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 93.45% 95.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.73% 89.34%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.55% 97.64%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.47% 94.66%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.45% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.73% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 90.57% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.41% 96.38%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.53% 96.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.13% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 88.96% 98.59%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.77% 96.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.76% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.69% 95.83%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.58% 88.56%
CHEMBL230 P35354 Cyclooxygenase-2 86.55% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.54% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.14% 92.88%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.83% 92.12%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.81% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.80% 94.33%
CHEMBL299 P17252 Protein kinase C alpha 85.50% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.28% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.89% 90.71%
CHEMBL1781 P11387 DNA topoisomerase I 84.47% 97.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.91% 97.14%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.55% 92.32%
CHEMBL1801 P00747 Plasminogen 83.42% 92.44%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.39% 90.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.41% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 82.14% 94.73%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.99% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.70% 100.00%
CHEMBL2443 P49862 Kallikrein 7 81.61% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.52% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.14% 90.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.55% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 100.00%
CHEMBL261 P00915 Carbonic anhydrase I 80.04% 96.76%

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 163122147
LOTUS LTS0268169
wikiData Q104947689