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(Z)-N-[(12S,18S,21R,30S)-18-(hydroxymethyl)-6,15,27-tris[3-[hydroxy(propanoyl)amino]propyl]-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 5e9c3f26-af59-43f5-9487-2e59c24f91dd
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (Z)-N-[(12S,18S,21R,30S)-18-(hydroxymethyl)-6,15,27-tris[3-[hydroxy(propanoyl)amino]propyl]-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)CC)O)C(C)C)CO)CCCN(C(=O)CC)O)C)CCCN(C(=O)CC)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)CC)O)C(C)C)CO)CCCN(C(=O)CC)O)C)CCCN(C(=O)CC)O
InChI InChI=1S/C54H93N13O18/c1-8-12-13-14-15-16-17-24-41(69)61-40-33-85-47(75)31-58-50(77)37(22-19-26-66(83)45(73)10-3)60-42(70)29-56-49(76)35(7)55-28-36(21-18-25-65(82)44(72)9-2)59-52(79)39(32-68)63-54(81)48(34(5)6)64-43(71)30-57-51(78)38(62-53(40)80)23-20-27-67(84)46(74)11-4/h16-17,34-40,48,55,68,82-84H,8-15,18-33H2,1-7H3,(H,56,76)(H,57,78)(H,58,77)(H,59,79)(H,60,70)(H,61,69)(H,62,80)(H,63,81)(H,64,71)/b17-16-/t35-,36?,37?,38?,39-,40-,48+/m0/s1
InChI Key DREINOTWQXJYOC-UQFGRUDZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H93N13O18
Molecular Weight 1212.40 g/mol
Exact Mass 1211.67615317 g/mol
Topological Polar Surface Area (TPSA) 442.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.43
H-Bond Acceptor 19
H-Bond Donor 14
Rotatable Bonds 25

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)-18-(hydroxymethyl)-6,15,27-tris[3-[hydroxy(propanoyl)amino]propyl]-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 - 0.8585 85.85%
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 + 0.8004 80.04%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9386 93.86%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.8471 84.71%
CYP3A4 substrate + 0.7199 71.99%
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 + 0.7377 73.77%
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 - 0.8966 89.66%
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 + 0.6931 69.31%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6603 66.03%
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 + 0.6145 61.45%
Acute Oral Toxicity (c) III 0.6138 61.38%
Estrogen receptor binding + 0.7181 71.81%
Androgen receptor binding + 0.7015 70.15%
Thyroid receptor binding + 0.5272 52.72%
Glucocorticoid receptor binding + 0.6284 62.84%
Aromatase binding + 0.6906 69.06%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.7082 70.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5930 59.30%
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 99.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.03% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.26% 90.08%
CHEMBL236 P41143 Delta opioid receptor 98.07% 99.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.93% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.79% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.04% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.23% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.90% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.81% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.16% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.98% 95.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.83% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 91.65% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.65% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.04% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 90.77% 89.63%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.62% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.95% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.45% 97.64%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.27% 94.66%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.47% 96.11%
CHEMBL299 P17252 Protein kinase C alpha 87.49% 98.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.83% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.60% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.26% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.90% 92.86%
CHEMBL1781 P11387 DNA topoisomerase I 85.82% 97.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.33% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.14% 88.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.97% 92.12%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.36% 91.03%
CHEMBL261 P00915 Carbonic anhydrase I 84.21% 96.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.12% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 83.82% 98.59%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.56% 92.32%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.54% 90.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.20% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.83% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 82.32% 92.50%
CHEMBL1801 P00747 Plasminogen 82.13% 92.44%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 82.06% 94.55%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.98% 100.00%
CHEMBL2443 P49862 Kallikrein 7 81.96% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.87% 94.73%
CHEMBL1949 P62937 Cyclophilin A 80.58% 98.57%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.46% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.32% 97.14%

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 163126964
LOTUS LTS0084564
wikiData Q104987354