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[(1S,2R,4S,7R,9R,10S,11S,12S)-11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

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 dd1f777c-f8b1-4096-ae58-02e23e7584bf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [(1S,2R,4S,7R,10R,12R)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILES (Canonical) CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
SMILES (Isomeric) CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3(C([C@H](C([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20?,21?,22+,23+,24+/m0/s1
InChI Key BXFOFFBJRFZBQZ-BLWIEUISSA-N
Popularity 1,376 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34O9
Molecular Weight 466.50 g/mol
Exact Mass 466.22028266 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 0.90

Synonyms

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T-2 TOXIN
NSC138780
21259-20-1
[(1S,2R,4S,7R,10R,12R)-11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

2D Structure

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2D Structure of [(1S,2R,4S,7R,9R,10S,11S,12S)-11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

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
CHEMBL1293232 Q16637 Survival motor neuron protein 100 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.77% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.40% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.27% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.12% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.35% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.26% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.05% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.94% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.08% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.04% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.44% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.36% 82.50%
CHEMBL5028 O14672 ADAM10 81.20% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.53% 82.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.38% 97.21%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.29% 81.11%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.24% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.05% 95.50%

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 11969549
LOTUS LTS0217724
wikiData Q105101706