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[(1R,2S,3S,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-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 53f0f8c7-4621-4ee6-858c-8d2232812fa1
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives
IUPAC Name [(1R,2S,3S,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate
SMILES (Canonical) CC1CC=CC2C(C(=C(C3C2(C(C4C(O4)C(C1=O)(C)O)OC(=O)C)C(=O)NC3CC5=CC=CC=C5)C)C)O
SMILES (Isomeric) C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H]([C@H]4[C@@H](O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)C)O
InChI InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15,20-24,26-27,33,36H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,20-,21-,22-,23+,24+,26+,27+,29-,30-/m0/s1
InChI Key ZOSGFLUFAVFHCM-OVLWGNJGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO7
Molecular Weight 523.60 g/mol
Exact Mass 523.25700252 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 1.30

Synonyms

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189351-79-9
HY-N8385
PD117359
CS-0143810
[(1R,2S,3S,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate

2D Structure

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2D Structure of [(1R,2S,3S,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-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
CHEMBL2581 P07339 Cathepsin D 99.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.03% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.50% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.51% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.76% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.26% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.90% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.08% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 85.58% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.95% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.70% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.68% 95.48%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.45% 81.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.92% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.42% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.03% 94.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.03% 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 129449697
LOTUS LTS0189858
wikiData Q105380683