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(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone

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 a2c6706f-f87f-4660-9b55-616cfea0331f
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
InChI Key ZDQSOHOQTUFQEM-PKUCKEGBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H69NO12
Molecular Weight 792.00 g/mol
Exact Mass 791.48197664 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 2.50

Synonyms

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(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone
104987-12-4
11011-38-4
NCGC00179225-01
A903921
J-001327
FK 520;FR 900520;(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)tetrone;

2D Structure

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2D Structure of (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone

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
CHEMBL1947 P10828 Thyroid hormone receptor beta-1 39.8 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1902 P62942 FK506-binding protein 1A 99.88% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.58% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.93% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.16% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.67% 85.14%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 92.67% 88.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.12% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.51% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.62% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.77% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.20% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.76% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.91% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.49% 94.00%
CHEMBL1871 P10275 Androgen Receptor 84.19% 96.43%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.87% 90.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.70% 96.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.58% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.41% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.08% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.30% 91.49%
CHEMBL4072 P07858 Cathepsin B 81.28% 93.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.06% 93.65%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.54% 100.00%

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 6437370
LOTUS LTS0063740
wikiData Q105372607