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[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-15-ethyl-1,18-dihydroxy-19,30-dimethoxy-17,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

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 9a5d2110-d451-4e1a-a620-70ce7d06d641
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-15-ethyl-1,18-dihydroxy-19,30-dimethoxy-17,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILES (Canonical) CCC1C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(CC1=O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)O)C)OC)C)C)C)OC)O)C
SMILES (Isomeric) CC[C@@H]1/C=C(\[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C\C=CC=C([C@H](C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC1=O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)O)C)OC)C)C)C)OC)O)/C
InChI InChI=1S/C57H89NO16/c1-12-41-28-38(6)50(63)51(71-11)49(62)37(5)26-34(2)18-14-13-15-19-35(3)46(69-9)30-42-23-21-39(7)57(68,74-42)52(64)53(65)58-25-17-16-20-43(58)54(66)72-47(31-44(41)61)36(4)27-40-22-24-45(48(29-40)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,28,34,36-37,39-43,45-48,50-51,59-60,63,68H,12,16-17,20-27,29-33H2,1-11H3/b15-13?,18-14-,35-19?,38-28-/t34-,36-,37-,39-,40+,41-,42+,43+,45-,46+,47+,48-,50-,51+,57-/m1/s1
InChI Key OZMZZJHYZQVAQQ-DAJWAWTCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C57H89NO16
Molecular Weight 1044.30 g/mol
Exact Mass 1043.61813575 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.90

Synonyms

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CHEBI:200737
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-15-ethyl-1,18-dihydroxy-19,30-dimethoxy-17,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

2D Structure

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2D Structure of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-15-ethyl-1,18-dihydroxy-19,30-dimethoxy-17,21,23,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

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
CHEMBL1902 P62942 FK506-binding protein 1A 99.82% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.99% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.85% 93.56%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 93.61% 88.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 92.98% 92.78%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.67% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.61% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.60% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.94% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.48% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.59% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.41% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.13% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.71% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.93% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.87% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.49% 95.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.18% 90.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.16% 96.38%
CHEMBL204 P00734 Thrombin 86.27% 96.01%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.99% 92.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.72% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.69% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.20% 97.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.09% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.80% 96.77%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.69% 98.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.56% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 82.30% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.30% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.27% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.54% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.24% 96.47%

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 139584123
LOTUS LTS0053465
wikiData Q77279891