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

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 9da22939-e41f-4afc-b654-c451904a4e87
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3S,4R,5R,6S,8R,9S,10R,13R,14R,16S,17S,18R)-8-amino-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,14-triol
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)N)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]6O)O)OC)N)OC)OC)O)COC
InChI InChI=1S/C25H42N2O7/c1-6-27-10-22(11-31-2)13(28)7-14(32-3)25-12-8-24(30)15(33-4)9-23(26,16(12)21(24)29)17(20(25)27)18(34-5)19(22)25/h12-21,28-30H,6-11,26H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25+/m1/s1
InChI Key ZWUFSCXXMINYCW-DCQLVONUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H42N2O7
Molecular Weight 482.60 g/mol
Exact Mass 482.29920168 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP -1.80

Synonyms

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RefChem:922833
(1S,2R,3S,4R,5R,6S,8R,9S,10R,13R,14R,16S,17S,18R)-8-amino-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,5,14-triol
618456-73-8

2D Structure

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

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 99.70% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.47% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.90% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.70% 92.94%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.66% 95.58%
CHEMBL4040 P28482 MAP kinase ERK2 89.24% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 87.51% 87.16%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.50% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.26% 97.28%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.17% 92.38%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.98% 97.53%
CHEMBL4208 P20618 Proteasome component C5 82.44% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.21% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.84% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.88% 94.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.87% 92.86%

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.
Aconitum hemsleyanum
Duranta erecta

Cross-Links

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PubChem 101239158
NPASS NPC116995
LOTUS LTS0102012
wikiData Q105385238