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Decatromicin A

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 3d14ae8f-c89d-49c1-a5a1-628f6b2d9b2a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,3S,6S,7E,10E,13R,16S,17S,18S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(3-chloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid
SMILES (Canonical) CCC1CC23C(=O)C(=C(C4(C5CCC(C(C5C=CC4CC=CCC(=CC2(C=C1C(=O)O)C)C)OC6CC(C(C(O6)C)NC(=O)C7=C(C=CN7)Cl)O)C)CC)O)C(=O)O3
SMILES (Isomeric) CC[C@H]1C[C@@]23C(=O)C(=C([C@]4([C@@H]5CC[C@@H]([C@@H]([C@H]5C=C[C@H]4C/C=C/C/C(=C/[C@]2(C=C1C(=O)O)C)/C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)NC(=O)C7=C(C=CN7)Cl)O)C)CC)O)C(=O)O3
InChI InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49-50H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)/b10-9+,23-20+,38-34?/t24-,25+,26-,27+,28-,30+,32+,33-,35+,37-,43-,44+,45+/m0/s1
InChI Key LSANQCYQTPFAGU-PRRJNIGWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H57ClN2O10
Molecular Weight 821.40 g/mol
Exact Mass 820.3701737 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 7.60

Synonyms

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Q27134212

2D Structure

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2D Structure of Decatromicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.50% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.85% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 96.15% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.98% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.94% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.78% 95.64%
CHEMBL4208 P20618 Proteasome component C5 93.89% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.61% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.63% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.95% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.39% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.38% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 90.35% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.22% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.15% 96.77%
CHEMBL5957 P21589 5'-nucleotidase 85.62% 97.78%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.71% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.00% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.67% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 81.94% 98.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.57% 96.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.51% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.72% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.31% 96.90%
CHEMBL5028 O14672 ADAM10 80.04% 97.50%

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 54710542
LOTUS LTS0180813
wikiData Q77373154