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Depsidomycin

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 e62a1424-91fa-40b3-ac4e-5f88df444bd6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]pentanamide
SMILES (Canonical) CCC(C)C(C(=O)NC1C(OC(=O)C2CCCNN2C(=O)C(NC(=O)C3CCCNN3C(=O)C(NC(=O)C(NC1=O)CC(C)C)C(C)C)CC(C)C)C)NC=O
SMILES (Isomeric) CCC(C)C(C(=O)NC1C(OC(=O)C2CCCNN2C(=O)C(NC(=O)C3CCCNN3C(=O)C(NC(=O)C(NC1=O)CC(C)C)C(C)C)CC(C)C)C)NC=O
InChI InChI=1S/C38H65N9O9/c1-10-23(8)30(39-19-48)34(51)45-31-24(9)56-38(55)28-14-12-16-41-47(28)36(53)26(18-21(4)5)43-33(50)27-13-11-15-40-46(27)37(54)29(22(6)7)44-32(49)25(17-20(2)3)42-35(31)52/h19-31,40-41H,10-18H2,1-9H3,(H,39,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)
InChI Key QCUFYOBGGZSFHY-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C38H65N9O9
Molecular Weight 792.00 g/mol
Exact Mass 791.49052468 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 3.30
Atomic LogP (AlogP) -0.23
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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131956-33-7
NSC646668
2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]pentanamide
Conglutinin
Antibiotic MI 951-65F2
De.psi.domycin
NSC-646668
Pentanamide, N-(docosahydro-7-methyl-14-(1-methylethyl)-11,23-bis(2-methylpropyl)-5,9,12,15,21,24-hexaoxo-7H,17H-dipyridazino(6,1-c:6',1'-i')(1,4,7,10,13,16)oxapentaazacyclononadecin-8-yl)-2-(formylamino)-3-methyl-
Pentanamide, N-(docosahydro-7-methyl-14-(1-methylethyl)-11,23-bis(2-methylpropyl)-5,9,12,15,21,24-hexaoxo-7H,17H-dipyridazino(6,1-c:6',1'-i)(1,4,7,10,13,16) oxapentazacyclononadecin-8-yl)-2-(formylamino)-3-methyl-
N-(diisobutyl-isopropyl-methyl-hexaoxo-[?]yl)-2-formamido-3-methyl-pentanamide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Depsidomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6392 63.92%
Caco-2 - 0.8523 85.23%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4576 45.76%
OATP2B1 inhibitior + 0.7064 70.64%
OATP1B1 inhibitior + 0.7963 79.63%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8202 82.02%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate + 0.8319 83.19%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate + 0.5853 58.53%
CYP2D6 substrate - 0.8438 84.38%
CYP3A4 inhibition - 0.7760 77.60%
CYP2C9 inhibition - 0.7578 75.78%
CYP2C19 inhibition - 0.7680 76.80%
CYP2D6 inhibition - 0.8873 88.73%
CYP1A2 inhibition - 0.8877 88.77%
CYP2C8 inhibition + 0.5052 50.52%
CYP inhibitory promiscuity - 0.9564 95.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5490 54.90%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7710 77.10%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5786 57.86%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6196 61.96%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) III 0.6221 62.21%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.6892 68.92%
Thyroid receptor binding + 0.5535 55.35%
Glucocorticoid receptor binding + 0.6161 61.61%
Aromatase binding + 0.6567 65.67%
PPAR gamma + 0.7452 74.52%
Honey bee toxicity - 0.7916 79.16%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6907 69.07%

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
CHEMBL4072 P07858 Cathepsin B 98.47% 93.67%
CHEMBL2581 P07339 Cathepsin D 98.41% 98.95%
CHEMBL4801 P29466 Caspase-1 97.76% 96.85%
CHEMBL3837 P07711 Cathepsin L 97.65% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.08% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.92% 95.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.79% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.29% 90.08%
CHEMBL3468 P55210 Caspase-7 89.07% 95.68%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.19% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.51% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.46% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.05% 97.14%
CHEMBL1949 P62937 Cyclophilin A 86.89% 98.57%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.72% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.79% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.44% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.31% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.18% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.16% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.98% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.57% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.98% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.33% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.21% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 82.04% 100.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.89% 96.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.18% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 197287
LOTUS LTS0190439
wikiData Q105218602