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Dechlorocuracomycin

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 de990014-642e-424b-813a-41990b00e937
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[(5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2S)-butan-2-yl]-5-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H57N9O8/c1-7-20(6)28-36(53)41-24(13-10-14-38)32(49)46-29(30(47)31(39)48)37(54)43-26(16-21-17-40-23-12-9-8-11-22(21)23)34(51)44-27(19(4)5)35(52)42-25(15-18(2)3)33(50)45-28/h8-9,11-12,17-20,24-30,40,47H,7,10,13-16,38H2,1-6H3,(H2,39,48)(H,41,53)(H,42,52)(H,43,54)(H,44,51)(H,45,50)(H,46,49)/t20-,24-,25+,26-,27+,28-,29?,30?/m0/s1
InChI Key OMJIEOKXBASSMV-IFENFBHBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H57N9O8
Molecular Weight 755.90 g/mol
Exact Mass 755.43300981 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -1.03
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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2-((5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-((2S)-butan-2-yl)-5-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl)-2-hydroxyacetamide
2-[(5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2S)-butan-2-yl]-5-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
RefChem:131302
CHEBI:156427

2D Structure

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2D Structure of Dechlorocuracomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9249 92.49%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4149 41.49%
OATP2B1 inhibitior + 0.5510 55.10%
OATP1B1 inhibitior + 0.8789 87.89%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.8458 84.58%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7975 79.75%
P-glycoprotein inhibitior + 0.7292 72.92%
P-glycoprotein substrate + 0.8197 81.97%
CYP3A4 substrate + 0.6580 65.80%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7320 73.20%
CYP3A4 inhibition - 0.8545 85.45%
CYP2C9 inhibition - 0.8559 85.59%
CYP2C19 inhibition - 0.8702 87.02%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.8371 83.71%
CYP2C8 inhibition - 0.5601 56.01%
CYP inhibitory promiscuity - 0.8848 88.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6555 65.55%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.7839 78.39%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4586 45.86%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5466 54.66%
skin sensitisation - 0.8737 87.37%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8333 83.33%
Acute Oral Toxicity (c) III 0.6020 60.20%
Estrogen receptor binding + 0.7851 78.51%
Androgen receptor binding + 0.6570 65.70%
Thyroid receptor binding + 0.5715 57.15%
Glucocorticoid receptor binding + 0.6178 61.78%
Aromatase binding + 0.6473 64.73%
PPAR gamma + 0.7963 79.63%
Honey bee toxicity - 0.8248 82.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.6512 65.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.49% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.01% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 97.59% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL1949 P62937 Cyclophilin A 91.65% 98.57%
CHEMBL2996 Q05655 Protein kinase C delta 91.54% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.07% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.03% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.28% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.27% 83.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.50% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.04% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.39% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.63% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.52% 90.08%
CHEMBL2885 P07451 Carbonic anhydrase III 84.45% 87.45%
CHEMBL2535 P11166 Glucose transporter 84.10% 98.75%
CHEMBL4581 P52732 Kinesin-like protein 1 83.84% 93.18%
CHEMBL299 P17252 Protein kinase C alpha 82.92% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.73% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 82.36% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.29% 99.17%
CHEMBL3837 P07711 Cathepsin L 82.24% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.55% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.45% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.21% 97.23%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.06% 99.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.03% 91.71%

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 146684496
LOTUS LTS0271540
wikiData Q105194349