Trichothecolone

Details

• Internal ID: 6bb32942-1169-44db-8bfc-7132623f6184
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: (2R,7R,9R,11R)-11-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
• SMILES (Canonical): CC1=CC2C(CC1=O)(C3(C(CC(C34CO4)O2)O)C)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@](CC1=O)(C3([C@@H](C[C@H](C34CO4)O2)O)C)C
• InChI: InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14?,15?/m1/s1
• InChI Key: BURHPZJXARNGQY-YNBGEIFUSA-N
• Popularity: 43 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.50

Synonyms

• DTXSID30944589
• 4-Hydroxy-12,13-epoxytrichothec-9-en-8-one
• (12xi)-4beta-Hydroxy-12,13-epoxytrichothec-9-en-8-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	93.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.46%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.34%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.19%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.24%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.75%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

• Holarrhena floribunda

Cross-Links

• PubChem: 107974
• LOTUS: LTS0131676
• wikiData: Q82921831