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[(1S,2S,4S,7R,9R,13S,14R,16S,17S)-4-benzoyloxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

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 e24547c5-f552-45c9-b797-da8f04522ab9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name [(1S,2S,4S,7R,9R,13S,14R,16S,17S)-4-benzoyloxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
SMILES (Canonical) CC1C2CC(=O)OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)OC(=O)C7=CC=CC=C7)C)C
SMILES (Isomeric) C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H](C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)[C@@]6([C@@H](C3)CC[C@@H](C6=O)OC(=O)C7=CC=CC=C7)C)C
InChI InChI=1S/C35H38O10/c1-18-22-16-27(36)44-26-15-21-11-13-24(43-32(38)19-8-6-5-7-9-19)31(37)34(21,2)30(35(22,26)3)29(28(18)40-4)45-33(39)20-10-12-23-25(14-20)42-17-41-23/h5-10,12,14,18,21-22,24,26,28-30H,11,13,15-17H2,1-4H3/t18-,21-,22+,24+,26-,28?,29-,30-,34+,35-/m1/s1
InChI Key UHCBSYPZCNOULX-GBPNZQBXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38O10
Molecular Weight 618.70 g/mol
Exact Mass 618.24649740 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4S,7R,9R,13S,14R,16S,17S)-4-benzoyloxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

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
CHEMBL1951 P21397 Monoamine oxidase A 97.89% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.83% 86.33%
CHEMBL240 Q12809 HERG 97.54% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.81% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.23% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.52% 83.00%
CHEMBL4208 P20618 Proteasome component C5 89.03% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.57% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.11% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.40% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.39% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.54% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.05% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.64% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.80% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.51% 95.89%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.13% 91.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.13% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.01% 96.77%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.59% 82.38%
CHEMBL5028 O14672 ADAM10 82.71% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.26% 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.
Picrasma javanica

Cross-Links

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PubChem 101046541
LOTUS LTS0021901
wikiData Q105272702