Anguidin

Details

• Internal ID: 86ec114a-cdf7-436c-ab5d-d7152c8f2bd7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: [(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
• SMILES (Canonical): CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
• InChI: InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1
• InChI Key: AUGQEEXBDZWUJY-ZLJUKNTDSA-N
• Popularity: 197 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 94.60 Ų
• XlogP: 0.20

Synonyms

• Anguidine
• Anguidin
• 2270-40-8
• CHEBI:4478
• 4,15-Diacetoxyscirpen-3-ol
• Scirpenetriol 4,15-diacetate
• NSC177378
• MM 4462
• Diacetoxyscirpenol 100 microg/mL in Acetonitrile
• 4.beta.,13-epoxytrichothec-9-ene
• NSC141537
• Diacetoxy scirpend
• NSC-177378
• Anguidine, Anguidin
• Trichothec-9-ene-3,15-triol, 12,13-epoxy-, 4,15-diacetate
• Trichothec-9-ene,13-epoxy-4.beta.,15-diazetoxy-3.alpha.-hydroxy-
• CHEMBL2005379
• SCHEMBL16444688
• Trichothec-9-ene-3.alpha.,15-triol, 12,13-epoxy-, 4,15-diacetate
• Trichothec-9-ene-3,15-triol, 12,13-epoxy-, 4,15-diacetate, (3.alpha.,4.beta.)-
• AKOS030213162
• CCG-208424
• AS-57020
• NCI60_001481
• PD063329
• A12296
• Q426731
• [(2R)-acetoxy-hydroxy-dimethyl-spiro[[?]-2,2'-oxirane]yl]methyl acetate
• (3beta,4alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate
• Trichothec-9-3n3-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate, (3.alpha.,4.beta.)-

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5514	P42858	Huntingtin	100 nM	Potency	via Super-PRED
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.1 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	98.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.88%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.77%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.31%	94.00%
CHEMBL5028	O14672	ADAM10	84.85%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.68%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.27%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%

Plants that contains it

• Brassica napus
• Cydonia oblonga
• Salacia chinensis

Cross-Links

• PubChem: 91518
• LOTUS: LTS0245211
• wikiData: Q105142252