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(2S,4R,7R,10S,13S,17S,20S,23S,29E,32R)-29-ethylidene-13-hydroxy-20-[(1S)-1-hydroxyethyl]-4,10,18-trimethyl-7-(2-methylpropyl)-17-propan-2-yl-15-oxa-34-thia-5,8,11,18,21,27,30,35-octazatetracyclo[30.2.1.02,5.023,27]pentatriacont-1(35)-ene-6,9,12,16,19,22,28,31-octone

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 bbc511d5-dd48-4829-94be-54b67b8a15cb
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,4R,7R,10S,13S,17S,20S,23S,29E,32R)-29-ethylidene-13-hydroxy-20-[(1S)-1-hydroxyethyl]-4,10,18-trimethyl-7-(2-methylpropyl)-17-propan-2-yl-15-oxa-34-thia-5,8,11,18,21,27,30,35-octazatetracyclo[30.2.1.02,5.023,27]pentatriacont-1(35)-ene-6,9,12,16,19,22,28,31-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60N8O11S/c1-10-23-36(54)46-13-11-12-26(46)33(52)44-29(22(8)48)38(56)45(9)30(19(4)5)39(57)58-16-28(49)34(53)40-21(7)31(50)42-24(14-18(2)3)37(55)47-20(6)15-27(47)35-43-25(17-59-35)32(51)41-23/h10,18-22,24-30,48-49H,11-17H2,1-9H3,(H,40,53)(H,41,51)(H,42,50)(H,44,52)/b23-10+/t20-,21+,22+,24-,25+,26+,27+,28+,29+,30+/m1/s1
InChI Key BQBXRXMBEZLFPI-OFWZCGGXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60N8O11S
Molecular Weight 849.00 g/mol
Exact Mass 848.41022593 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -1.20
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,4R,7R,10S,13S,17S,20S,23S,29E,32R)-29-ethylidene-13-hydroxy-20-[(1S)-1-hydroxyethyl]-4,10,18-trimethyl-7-(2-methylpropyl)-17-propan-2-yl-15-oxa-34-thia-5,8,11,18,21,27,30,35-octazatetracyclo[30.2.1.02,5.023,27]pentatriacont-1(35)-ene-6,9,12,16,19,22,28,31-octone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7891 78.91%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5108 51.08%
OATP2B1 inhibitior - 0.5784 57.84%
OATP1B1 inhibitior + 0.8105 81.05%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6278 62.78%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.8633 86.33%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8758 87.58%
CYP3A4 inhibition - 0.8772 87.72%
CYP2C9 inhibition - 0.8407 84.07%
CYP2C19 inhibition - 0.7646 76.46%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.8043 80.43%
CYP2C8 inhibition + 0.6895 68.95%
CYP inhibitory promiscuity - 0.9848 98.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4858 48.58%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7506 75.06%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5886 58.86%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7797 77.97%
Acute Oral Toxicity (c) III 0.5915 59.15%
Estrogen receptor binding + 0.8340 83.40%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding + 0.5676 56.76%
Glucocorticoid receptor binding + 0.6470 64.70%
Aromatase binding + 0.6737 67.37%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.6940 69.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8196 81.96%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.54% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.03% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.56% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.91% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.87% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 95.62% 97.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.50% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.35% 94.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.54% 94.66%
CHEMBL3524 P56524 Histone deacetylase 4 92.96% 92.97%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.94% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.57% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.37% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.07% 95.93%
CHEMBL325 Q13547 Histone deacetylase 1 89.95% 95.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.66% 96.77%
CHEMBL238 Q01959 Dopamine transporter 88.34% 95.88%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.83% 94.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.61% 99.23%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.56% 97.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.26% 99.18%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.16% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.63% 89.00%
CHEMBL1949 P62937 Cyclophilin A 86.60% 98.57%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.34% 89.34%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.03% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.02% 93.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.00% 92.95%
CHEMBL4616 Q92847 Ghrelin receptor 84.96% 92.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.67% 96.90%
CHEMBL228 P31645 Serotonin transporter 84.02% 95.51%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.94% 95.00%
CHEMBL3837 P07711 Cathepsin L 83.42% 96.61%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.35% 95.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.26% 97.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.24% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.55% 90.24%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.53% 95.69%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.52% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.18% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.83% 98.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.05% 100.00%

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 162940807
LOTUS LTS0240270
wikiData Q104944267