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[(1S,2S,6S,9S,10R,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate

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 179a0882-f7fb-4dba-af06-018efebd9f6d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name [(1S,2S,6S,9S,10R,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)O)O)O
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)O)O)O
InChI InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34-,35+,36-,37-/m0/s1
InChI Key JOBMMOBXVRRLOS-WEAVPSJQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H59NO11
Molecular Weight 693.90 g/mol
Exact Mass 693.40881170 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 2.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,6S,9S,10R,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.96% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.58% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 97.24% 89.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.70% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 93.91% 97.79%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 93.55% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 93.21% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.11% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 92.22% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.75% 82.69%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.88% 95.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.70% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.69% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.41% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.29% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.46% 93.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.36% 94.00%
CHEMBL204 P00734 Thrombin 88.35% 96.01%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.84% 98.05%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.57% 82.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.46% 91.03%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.06% 97.31%
CHEMBL5255 O00206 Toll-like receptor 4 86.89% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.77% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.74% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.40% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.15% 90.71%
CHEMBL1871 P10275 Androgen Receptor 86.13% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.06% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.66% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.45% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.23% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.09% 100.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 84.40% 95.27%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.32% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.86% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.12% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.11% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.59% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.36% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.26% 95.50%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.57% 88.81%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.32% 95.71%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.14% 99.00%

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 162906428
LOTUS LTS0103792
wikiData Q105132239