Nigrosporapyrone C

Details

• Internal ID: 743d9d3f-0f60-4d07-9f6e-8daf981088f4
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1R,2S,4aR,6R,8aR)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde
• SMILES (Canonical): CC1C=CC2CC(CCC2C1C3=CC(=C(C(=O)O3)C=O)NCCO)O
• SMILES (Isomeric): C[C@H]1C=C[C@H]2C[C@@H](CC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)NCCO)O
• InChI: InChI=1S/C19H25NO5/c1-11-2-3-12-8-13(23)4-5-14(12)18(11)17-9-16(20-6-7-21)15(10-22)19(24)25-17/h2-3,9-14,18,20-21,23H,4-8H2,1H3/t11-,12-,13+,14+,18+/m0/s1
• InChI Key: ROOOTUHHZZUPIY-NMGOSJPMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₅
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.17327290 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 1.80

Synonyms

• 6-[(1R,2S,4aR,6R,8aR)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde
• 6-((1R,2S,4aR,6R,8aR)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde
• RefChem:165887
• CHEBI:221980

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
CHEMBL4040	P28482	MAP kinase ERK2	99.06%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.38%	89.34%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.72%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.26%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.64%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.50%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.28%	96.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.64%	96.90%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.02%	98.46%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.84%	99.17%
CHEMBL1871	P10275	Androgen Receptor	80.42%	96.43%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.31%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586423
• LOTUS: LTS0080780
• wikiData: Q77506235