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[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

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 7b8e6a55-3320-4942-874d-ff971758f94c
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10?,14-13+,17-12?/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
InChI Key HJYYPODYNSCCOU-NIRICNDZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO12
Molecular Weight 697.80 g/mol
Exact Mass 697.30982593 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

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 99.31% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.69% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.26% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 95.91% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.85% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.47% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.98% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.29% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.04% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.58% 96.38%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.34% 94.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.37% 96.77%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.20% 91.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.75% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.26% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.89% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.55% 94.80%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.47% 91.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.32% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.24% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.98% 97.28%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.55% 83.65%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.53% 85.11%

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 162905429
LOTUS LTS0054513
wikiData Q105029530