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Tithofolinolide

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 905b6e91-02f1-4f07-a6ee-87934f282597
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
IUPAC Name [(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1CC2(C(CC(C(C2C3C1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C
SMILES (Isomeric) CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C
InChI InChI=1S/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1
InChI Key UABMYELNJDXARW-SYUVKRIKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H30O8
Molecular Weight 410.50 g/mol
Exact Mass 410.19406791 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 1.70

Synonyms

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SCHEMBL984134
CHEMBL464698
UABMYELNJDXARW-SYUVKRIKSA-
[(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
InChI=1/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1

2D Structure

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2D Structure of Tithofolinolide

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 97.59% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.55% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.79% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.76% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.10% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.94% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.49% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.47% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 86.42% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 86.00% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.39% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 85.19% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.79% 92.62%
CHEMBL2581 P07339 Cathepsin D 83.63% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.77% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.35% 100.00%

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.
Tithonia diversifolia

Cross-Links

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PubChem 10938482
LOTUS LTS0080731
wikiData Q105268566