15-acetyltrichoverrol B

Details

• Internal ID: 3504798f-55bb-4aed-9307-fbb04f358e20
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: [(1S,2R,7R,9R,11R,12S)-2-(acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate
• SMILES (Canonical): CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C=CC=CC(C(C)O)O)C)COC(=O)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)O)C)COC(=O)C
• InChI: InChI=1S/C25H34O8/c1-15-9-10-24(13-30-17(3)27)20(11-15)32-21-12-19(23(24,4)25(21)14-31-25)33-22(29)8-6-5-7-18(28)16(2)26/h5-8,11,16,18-21,26,28H,9-10,12-14H2,1-4H3/b7-5+,8-6-/t16-,18+,19-,20-,21-,23-,24-,25+/m1/s1
• InChI Key: FFJSMYMACVZXPZ-IXVNUFLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₈
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.22536804 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.20

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.03%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.26%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.91%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.83%	91.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.26%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.98%	95.50%
CHEMBL5028	O14672	ADAM10	85.50%	97.50%
CHEMBL230	P35354	Cyclooxygenase-2	83.85%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.72%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.49%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.28%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.81%	91.07%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.08%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587285
• LOTUS: LTS0062334
• wikiData: Q77562001