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

Details

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Internal ID 01247ab4-9e7b-4387-b1f3-ccd12ebfa1d3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)O)O)OC)O)CO
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)O)O)OC)O)CO
InChI InChI=1S/C30H41NO8/c1-4-31-14-27(15-32)11-10-20(33)29-18-12-17-19(37-2)13-28(35,30(36,26(29)31)24(38-3)23(27)29)21(18)22(17)39-25(34)16-8-6-5-7-9-16/h5-9,17-24,26,32-33,35-36H,4,10-15H2,1-3H3/t17-,18-,19+,20+,21-,22+,23-,24+,26+,27+,28-,29+,30-/m1/s1
InChI Key MOGNLAYWFKQVBD-FUYFFLBFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H41NO8
Molecular Weight 543.60 g/mol
Exact Mass 543.28321727 g/mol
Topological Polar Surface Area (TPSA) 129.00 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,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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 98.80% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.24% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.23% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.05% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.10% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.02% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.99% 94.08%
CHEMBL5028 O14672 ADAM10 84.84% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.20% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.10% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.68% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.04% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.02% 96.61%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.95% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.55% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.42% 95.83%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.40% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.13% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%

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.
Horsfieldia glabra

Cross-Links

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PubChem 101351956
LOTUS LTS0219700
wikiData Q105213199