Tirandamycin K

Details

• Internal ID: 01d53eeb-e2bb-46af-be9b-80c1c3881f31
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[(2E,4E,6R,7R,8S,9S,11R,12R)-1,7,9,11-tetrahydroxy-4,6,8,12-tetramethyl-13-oxotetradeca-2,4-dienylidene]pyrrolidine-2,4-dione
• SMILES (Canonical): CC(C=C(C)C=CC(=C1C(=O)CNC1=O)O)C(C(C)C(CC(C(C)C(=O)C)O)O)O
• SMILES (Isomeric): C[C@H](/C=C(\C)/C=C/C(=C1C(=O)CNC1=O)O)[C@H]([C@@H](C)[C@H](C[C@H]([C@@H](C)C(=O)C)O)O)O
• InChI: InChI=1S/C22H33NO7/c1-11(6-7-16(25)20-19(28)10-23-22(20)30)8-12(2)21(29)14(4)18(27)9-17(26)13(3)15(5)24/h6-8,12-14,17-18,21,25-27,29H,9-10H2,1-5H3,(H,23,30)/b7-6+,11-8+,20-16?/t12-,13+,14+,17-,18+,21-/m1/s1
• InChI Key: GNAYWSKUDSTFNI-LGOCCUDOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₃NO₇
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.22570239 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 1.80

Synonyms

• 3-[(2E,4E,6R,7R,8S,9S,11R,12R)-1,7,9,11-tetrahydroxy-4,6,8,12-tetramethyl-13-oxotetradeca-2,4-dienylidene]pyrrolidine-2,4-dione
• (3E)-3-((2E,4E,6R,7R,8S,9S,11R,12R)-1,7,9,11-tetrahydroxy-4,6,8,12-tetramethyl-13-oxotetradeca-2,4-dienylidene)pyrrolidine-2,4-dione
• (3E)-3-[(2E,4E,6R,7R,8S,9S,11R,12R)-1,7,9,11-tetrahydroxy-4,6,8,12-tetramethyl-13-oxotetradeca-2,4-dienylidene]pyrrolidine-2,4-dione
• 3-((2E,4E,6R,7R,8S,9S,11R,12R)-1,7,9,11-tetrahydroxy-4,6,8,12-tetramethyl-13-oxotetradeca-2,4-dienylidene)pyrrolidine-2,4-dione
• RefChem:190124
• CHEBI:200281

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
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.29%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.04%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.12%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.80%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.14%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.02%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.13%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583977
• LOTUS: LTS0078467
• wikiData: Q75070101