Salaspermic acid methyl ester

Details

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Internal ID 1c3bde3a-4bac-4c18-a50c-a920a09b6b73
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,24R)-21-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylate
SMILES (Canonical) CC1C23CCC4C(C2CCC1(OC3)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)OC)C)C)C)C
SMILES (Isomeric) C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)OC)C)C)C)C
InChI InChI=1S/C31H50O4/c1-20-30-10-8-21-27(4,22(30)9-11-31(20,33)35-19-30)15-17-29(6)23-18-26(3,24(32)34-7)13-12-25(23,2)14-16-28(21,29)5/h20-23,33H,8-19H2,1-7H3/t20-,21+,22+,23-,25-,26-,27-,28-,29+,30+,31+/m1/s1
InChI Key UZFRCCHTCLKPLT-ZCLXEWIESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H50O4
Molecular Weight 486.70 g/mol
Exact Mass 486.37091007 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 7.60

Synonyms

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CHEMBL485815

2D Structure

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2D Structure of Salaspermic acid methyl ester

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.22% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.98% 92.94%
CHEMBL233 P35372 Mu opioid receptor 89.89% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.57% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 89.52% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.43% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.78% 95.58%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.39% 99.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.43% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.35% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.30% 91.07%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.82% 98.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.46% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.34% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.77% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.00% 93.03%
CHEMBL237 P41145 Kappa opioid receptor 82.44% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.61% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.29% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.96% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.73% 91.24%
CHEMBL2581 P07339 Cathepsin D 80.36% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.27% 89.50%

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.
Entandrophragma bussei
Kokoona ochracea

Cross-Links

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PubChem 44559600
LOTUS LTS0156337
wikiData Q105258372