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(3Z,5E,9S,11E,13E,15S)-16-[(E)-4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]pent-3-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

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 65253c8f-8c72-44ae-8f2a-44a2f92a248b
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3Z,5E,9S,11E,13E,15S)-16-[(E)-4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]pent-3-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O8/c1-13-29-28(8)32(41-11)21-36(42-12,44-29)27(7)20-26(6)34-30(39-9)16-14-15-22(2)17-24(4)33(37)25(5)18-23(3)19-31(40-10)35(38)43-34/h14-16,18-20,24-26,28-30,32-34,37H,13,17,21H2,1-12H3/b16-14+,22-15+,23-18+,27-20+,31-19-/t24-,25?,26?,28-,29?,30-,32?,33?,34?,36?/m0/s1
InChI Key BCUGCPHGSXQZEI-GQEPERGASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H58O8
Molecular Weight 618.80 g/mol
Exact Mass 618.41316880 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 6.80

Synonyms

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(3Z,5E,9S,11E,13E,15S)-16-[(E)-4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]pent-3-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

2D Structure

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2D Structure of (3Z,5E,9S,11E,13E,15S)-16-[(E)-4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]pent-3-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

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 98.89% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.59% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.93% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.95% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.70% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.48% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.91% 94.45%
CHEMBL2535 P11166 Glucose transporter 89.17% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.25% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.53% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.03% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.94% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 84.41% 97.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.26% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 84.10% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.71% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.13% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.39% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.59% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.48% 95.89%

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 139584024
LOTUS LTS0078236
wikiData Q104923648