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

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 219a453a-d487-4443-a4ea-debc55982598
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1R,2S,3S,4S,5S,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,9-tetrol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4(C5C6O)O)OC)O)O)OC)OC)C
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@@]4([C@@H]5[C@H]6O)O)OC)O)O)OC)OC)C
InChI InChI=1S/C24H39NO7/c1-6-25-11-20(2)8-7-14(31-4)23-17(20)18(32-5)24(29,19(23)25)22(28)10-13(30-3)12-9-21(23,27)16(22)15(12)26/h12-19,26-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,24-/m1/s1
InChI Key ITRMYNYWNDISSP-LRGMBMJUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H39NO7
Molecular Weight 453.60 g/mol
Exact Mass 453.27265258 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -1.00

Synonyms

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There are no found synonyms.

2D Structure

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

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%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.56% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.32% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.37% 91.03%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.35% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.17% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.93% 89.05%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.33% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.33% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.16% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.87% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.59% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.07% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.00% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.85% 96.77%
CHEMBL204 P00734 Thrombin 82.95% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.20% 96.38%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.92% 94.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.05% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.93% 96.43%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.93% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.37% 93.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.36% 92.94%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.07% 98.99%

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 101232079
LOTUS LTS0169962
wikiData Q105120252