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Gitostin

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 0393201e-8636-40aa-adb9-8d744160851a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[(3S,5R,8R,9S,10S,13R,14S,16S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H](C5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
InChI InChI=1S/C42H66O19/c1-17-34(60-38-32(51)30(49)35(25(15-44)59-38)61-37-31(50)29(48)28(47)24(14-43)58-37)36(54-4)33(52)39(56-17)57-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(46)55-16-18)23(45)13-42(22,41)53/h11,17,19-25,27-39,43-45,47-53H,5-10,12-16H2,1-4H3/t17-,19-,20+,21+,22-,23+,24-,25-,27?,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41-,42+/m1/s1
InChI Key QCLOKNWFEAWYLG-WDEDQDJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O19
Molecular Weight 875.00 g/mol
Exact Mass 874.41982987 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -2.40

Synonyms

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11003-88-6
BRN 0077953
4-18-00-02475 (Beilstein Handbook Reference)

2D Structure

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2D Structure of Gitostin

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 98.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.75% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.61% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.99% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.18% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.77% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.97% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.78% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.61% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.60% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.39% 95.56%
CHEMBL1871 P10275 Androgen Receptor 85.34% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.21% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.63% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 83.38% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.99% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 82.73% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.65% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.38% 92.50%
CHEMBL220 P22303 Acetylcholinesterase 81.20% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.93% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.29% 96.00%

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.
Artocarpus integer
Digitalis cariensis

Cross-Links

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PubChem 133065653
LOTUS LTS0126818
wikiData Q105282055