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Mccrearamycin D

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 34875b62-255d-4e7d-8ac3-f1edd0458e24
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl (1S,5S)-3-[(2R,4S,5R,6S,7E,9S,10S,11Z,13E)-9-carbamoyloxy-5-hydroxy-4,10,15-trimethoxy-2,6,8,14-tetramethyl-15-oxopentadeca-7,11,13-trienyl]-1-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H50N2O14/c1-17(13-21-26(39)28(35-24(37)16-36)33(43,29(21)46-7)31(41)48-9)14-23(45-6)25(38)19(3)15-20(4)27(49-32(34)42)22(44-5)12-10-11-18(2)30(40)47-8/h10-12,15,17,19,22-23,25,27-28,36,38,43H,13-14,16H2,1-9H3,(H2,34,42)(H,35,37)/b12-10-,18-11+,20-15+/t17-,19+,22+,23+,25-,27+,28-,33+/m1/s1
InChI Key NVENZSYPSZWQKH-PCWWSUDASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50N2O14
Molecular Weight 698.80 g/mol
Exact Mass 698.32620427 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 1.20

Synonyms

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methyl (1S,5S)-3-[(2R,4S,5R,6S,7E,9S,10S,11Z,13E)-9-carbamoyloxy-5-hydroxy-4,10,15-trimethoxy-2,6,8,14-tetramethyl-15-oxopentadeca-7,11,13-trienyl]-1-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
2-Hydroxy-N-((1S,2S)-2-hydroxy-4-((2R,4S,5R,6S,9S,10S,11Z,13E)-5-hydroxy-9-(C-hydroxycarbonimidoyloxy)-4,10,15-trimethoxy-2,6,8,14-tetramethyl-15-oxopentadeca-7,11,13-trien-1-yl)-3-methoxy-2-(methoxycarbonyl)-5-oxocyclopent-3-en-1-yl)ethanimidate
2-Hydroxy-N-[(1S,2S)-2-hydroxy-4-[(2R,4S,5R,6S,9S,10S,11Z,13E)-5-hydroxy-9-(C-hydroxycarbonimidoyloxy)-4,10,15-trimethoxy-2,6,8,14-tetramethyl-15-oxopentadeca-7,11,13-trien-1-yl]-3-methoxy-2-(methoxycarbonyl)-5-oxocyclopent-3-en-1-yl]ethanimidate
methyl (1S,5S)-3-((2R,4S,5R,6S,7E,9S,10S,11Z,13E)-9-carbamoyloxy-5-hydroxy-4,10,15-trimethoxy-2,6,8,14-tetramethyl-15-oxopentadeca-7,11,13-trienyl)-1-hydroxy-5-((2-hydroxyacetyl)amino)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
RefChem:156088
CHEBI:219485

2D Structure

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2D Structure of Mccrearamycin D

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
CHEMBL2581 P07339 Cathepsin D 98.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.48% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.68% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.99% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.98% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.09% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.46% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 88.41% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.27% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.67% 91.19%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 87.62% 80.00%
CHEMBL204 P00734 Thrombin 87.59% 96.01%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.79% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.21% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.48% 95.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.21% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.64% 99.23%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.49% 92.32%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.43% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.34% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.32% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.23% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.06% 82.69%

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 139591502
LOTUS LTS0229955
wikiData Q105182162