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[(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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 3fd0ca72-3305-4f2d-bffb-d64f11b81791
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC
SMILES (Isomeric) CCN1C[C@@]2([C@@H](C[C@@H]([C@]34C1[C@H](C(C23)OC)[C@]5([C@H]([C@@H]([C@]6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)OC(=O)C)COC
InChI InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21?,22-,23+,24?,25+,26?,27?,28?,29+,30?,31+,33+,34-,35+,36-/m1/s1
InChI Key RIPYIJVYDYCPKW-QHBDMXCISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H49NO12
Molecular Weight 687.80 g/mol
Exact Mass 687.32547600 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,5R,6S,7S,8R,9R,13R,14R,16S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-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 99.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.11% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.80% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 96.50% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.73% 83.82%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.17% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.51% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.97% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.27% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.07% 94.62%
CHEMBL2535 P11166 Glucose transporter 84.65% 98.75%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.89% 81.11%
CHEMBL5028 O14672 ADAM10 83.72% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.64% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.57% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.07% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.74% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.42% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.12% 91.11%

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 variegatum

Cross-Links

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PubChem 145994472
LOTUS LTS0201537
wikiData Q105237047