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[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

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 ef63f486-6342-4b88-bad0-2b11b8fcedae
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)O)OC)OC)O)COC
SMILES (Isomeric) CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)O)OC)OC)O)COC
InChI InChI=1S/C34H49NO11/c1-8-35-15-31(16-40-2)21(36)12-22(43-5)34-18-13-32(38)23(44-6)14-33(39,25(28(34)35)26(45-7)27(31)34)24(18)29(32)46-30(37)17-9-10-19(41-3)20(11-17)42-4/h9-11,18,21-29,36,38-39H,8,12-16H2,1-7H3/t18-,21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1
InChI Key MSRNKBZGCDRCCC-FGVKVMLJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H49NO11
Molecular Weight 647.80 g/mol
Exact Mass 647.33056138 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

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 99.46% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.87% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.65% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.41% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.42% 92.94%
CHEMBL2535 P11166 Glucose transporter 91.15% 98.75%
CHEMBL2581 P07339 Cathepsin D 90.72% 98.95%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 90.62% 87.16%
CHEMBL4040 P28482 MAP kinase ERK2 89.73% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.52% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.44% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.34% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.63% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.43% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.04% 97.25%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.95% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.25% 97.09%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.89% 85.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.35% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.23% 92.62%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.61% 87.50%

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 163083749
LOTUS LTS0197108
wikiData Q105171358