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Brasilinolide C

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 4fb8b204-9dc7-4676-a916-9dd3d44e0ac6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one
SMILES (Canonical) CC1CCC(CC(CC(CC=CC(=O)OC(C(C2C(O2)C(CCCC(CC(CC3CC(C(C(O3)(CC1O)O)O)O)O)O)O)C)C(C)C(C(C)C(C(C)C(C)OC4CC(C(C(O4)C)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1CC[C@@H](C[C@H](C[C@H](C/C=C/C(=O)O[C@@H]([C@H]([C@H]2[C@@H](O2)[C@H](CCC[C@H](C[C@@H](C[C@@H]3C[C@@H]([C@H]([C@@](O3)(C[C@H]1O)O)O)O)O)O)O)C)[C@@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](C)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)O)O)O
InChI InChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9+/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1
InChI Key GCFWHLMSTULBNF-WRVUTUOTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H88O20
Molecular Weight 997.20 g/mol
Exact Mass 996.58689519 g/mol
Topological Polar Surface Area (TPSA) 350.00 Ų
XlogP 0.20

Synonyms

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RefChem:917524
CHEBI:199467
(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one

2D Structure

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2D Structure of Brasilinolide C

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.88% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.95% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.43% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.03% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.63% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.40% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.33% 97.25%
CHEMBL2581 P07339 Cathepsin D 89.19% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.26% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.22% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.75% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.73% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.33% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.40% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.29% 90.24%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.20% 97.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.13% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 84.90% 95.93%
CHEMBL4208 P20618 Proteasome component C5 83.91% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.45% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.01% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.00% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.60% 100.00%
CHEMBL4072 P07858 Cathepsin B 82.40% 93.67%
CHEMBL340 P08684 Cytochrome P450 3A4 82.06% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.15% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.57% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.26% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.26% 100.00%

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 11423240
LOTUS LTS0189066
wikiData Q75066654