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Ximaolide A

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 23056d2d-97c0-4af1-92f2-8ee224a22347
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl (1R,2R,5R,8S,12R,15R,19R,21R,23R,26R,28R,31E)-19-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate
SMILES (Canonical) CC1CCCC(C(=O)CC(C(=O)CC2(C(CC(=C3C2C=C(CCC4C(O4)(CCC5C(O5)(CC3O)C)C)C)C)C(=O)C1)C(=O)OC)C(C)C)C
SMILES (Isomeric) C[C@@H]1CCC[C@@H](C(=O)C[C@@H](C(=O)C[C@@]2([C@@H](CC(=C3[C@H]2/C=C(/CC[C@@H]4[C@](O4)(CC[C@@H]5[C@](O5)(C[C@H]3O)C)C)\C)C)C(=O)C1)C(=O)OC)C(C)C)C
InChI InChI=1S/C41H62O8/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(46)47-9)17-25(4)13-14-35-39(7,48-35)16-15-36-40(8,49-36)21-34(37)45/h17,23-24,26,28-30,34-36,45H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34-,35-,36-,39-,40-,41+/m1/s1
InChI Key YHGSUJXFDCEMBD-RQEOLDACSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O8
Molecular Weight 682.90 g/mol
Exact Mass 682.44446893 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 4.60

Synonyms

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CHEBI:188741
methyl (1R,2R,5R,8S,12R,15R,19R,21R,23R,26R,28R,31E)-19-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate

2D Structure

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2D Structure of Ximaolide 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.76% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.51% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.89% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.69% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.85% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.81% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.38% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.05% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.61% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.61% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.58% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.44% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.51% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.35% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 84.89% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.66% 93.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.64% 97.56%
CHEMBL5028 O14672 ADAM10 83.52% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.07% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.96% 96.77%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.09% 90.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.22% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.03% 97.25%

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 16756316
LOTUS LTS0051892
wikiData Q105348402