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(1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-19-[(E)-prop-1-enyl]-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

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 46a6d777-47ce-42fc-b811-9cec9294b71f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-19-[(E)-prop-1-enyl]-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES (Canonical) CC=CC1CCCC(C(C(=O)C2=CC3C4CC(C(C4C=CC3C2CC(=O)O1)O)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C
SMILES (Isomeric) C/C=C/[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H]([C@H]([C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI InChI=1S/C42H65NO11/c1-10-12-25-13-11-14-33(53-36-18-17-32(43(5)6)23(3)50-36)22(2)37(45)31-19-28-26(30(31)21-35(44)52-25)15-16-27-29(28)20-34(38(27)46)54-42-41(49-9)40(48-8)39(47-7)24(4)51-42/h10,12,15-16,19,22-30,32-34,36,38-42,46H,11,13-14,17-18,20-21H2,1-9H3/b12-10+/t22-,23-,24+,25+,26-,27+,28-,29-,30+,32+,33+,34+,36+,38+,39+,40-,41-,42+/m1/s1
InChI Key FVJKAJZISUNYDK-XGTJNXPFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H65NO11
Molecular Weight 760.00 g/mol
Exact Mass 759.45576189 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-19-[(E)-prop-1-enyl]-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.36% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.08% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.87% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.02% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.29% 91.19%
CHEMBL3974 P25116 Proteinase-activated receptor 1 87.29% 97.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.48% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.33% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.10% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 82.92% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.14% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.75% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.38% 99.17%

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 162984451
LOTUS LTS0134619
wikiData Q105002496