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Chalcomycin 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 dceaff4d-f5e3-434a-927f-1bf685a8a50a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (6E,14E)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2R,3S,4R,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11+,13-10+/t17?,18?,19-,20?,21+,22?,23?,24+,27+,28-,29?,30?,31+,32+,33+,34+,35?/m0/s1
InChI Key KLGADJPDTCIJLO-JVECKAFRSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O14
Molecular Weight 700.80 g/mol
Exact Mass 700.36700646 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.40

Synonyms

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(6E,14E)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2R,3S,4R,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
(6E,14E)-12-hydroxy-2-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl)-9-((2R,3S,4R,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo(14.1.0)heptadeca-6,14-diene-5,13-dione
RefChem:124983
SCHEMBL29558321
CHEBI:201599

2D Structure

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2D Structure of Chalcomycin 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 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.70% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.30% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.86% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.30% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.47% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.39% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.20% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.59% 86.33%
CHEMBL4208 P20618 Proteasome component C5 84.52% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.99% 91.07%
CHEMBL2581 P07339 Cathepsin D 83.65% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.77% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 81.74% 97.78%
CHEMBL3401 O75469 Pregnane X receptor 81.63% 94.73%
CHEMBL1871 P10275 Androgen Receptor 81.29% 96.43%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.45% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.23% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.00% 97.33%

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 10794830
LOTUS LTS0192911
wikiData Q77310249