Lanceotoxin A

Details

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Internal ID 79c54f26-1ca6-49f1-a84d-30c4c74af7c4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [(3S,5S,8R,9S,10S,13R,14S,17R)-5-acetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate
SMILES (Canonical) CC(C(C(C(C(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)OC(=O)C)O)C5=COC(=O)C=C5)C)C=O)O)O)O)O
SMILES (Isomeric) C[C@@H]([C@@H]([C@H]([C@H](C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)OC(=O)C)O)C5=COC(=O)C=C5)C)C=O)O)O)O)O
InChI InChI=1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1
InChI Key IDZGCABQJKWSHL-GSMIIGJLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H44O12
Molecular Weight 620.70 g/mol
Exact Mass 620.28327683 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 0.20

Synonyms

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93771-82-5
C08872
[(3S,5S,8R,9S,10S,13R,14S,17R)-5-acetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate
AC1L9BST
CHEBI:6371
DTXSID801118779
AKOS040746989
Q27107175
[(3S,5S,8R,9S,10S,13R,14S,17R)-5-acetoxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate
Bufa-20,22-dienolide, 5-(acetyloxy)-3-[(6-deoxy-L-mannonoyl)oxy]-14-hydroxy-19-oxo-, (3beta,5beta)-

2D Structure

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2D Structure of Lanceotoxin A

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.75% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.61% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.00% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.99% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.24% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.16% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.10% 82.69%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.55% 89.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.39% 89.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.02% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.87% 92.62%
CHEMBL3524 P56524 Histone deacetylase 4 85.38% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.29% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.76% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.98% 92.88%
CHEMBL5028 O14672 ADAM10 82.47% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.44% 97.28%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.15% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.47% 94.00%

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.
Kalanchoe lanceolata

Cross-Links

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PubChem 441863
LOTUS LTS0053140
wikiData Q27107175