Anguinomycin D

Details

• Internal ID: e738f8c1-ec48-4684-8505-a5460ab569cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2-[(1E,3Z,7E,9E,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one
• InChI: InChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21-
• InChI Key: SZXKSXNBIHAJNK-VFYJIWPPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₄
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.35526001 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.60

Synonyms

• 2-[(1E,3Z,7E,9E,17E)-3-Ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one
• 2-((1E,3Z,7E,9E,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one
• RefChem:112733
• SCHEMBL29711319
• CHEBI:221963

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
CHEMBL5661	O14980	Exportin-1	10 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.65%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.01%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.17%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.87%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.46%	90.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.80%	80.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.67%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.35%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9854577
• LOTUS: LTS0044703
• wikiData: Q77570759