Agyptenone A

Details

• Internal ID: 257704be-64d1-43e0-9107-7ebce86cd12d
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (3R)-3,6,10,10-tetramethyl-3,7,8,9-tetrahydro-2H-naphtho[2,3-g][1]benzofuran-4,5-dione
• SMILES (Canonical): CC1COC2=C1C(=O)C(=O)C3=C(C4=C(C=C32)C(CCC4)(C)C)C
• SMILES (Isomeric): C[C@H]1COC2=C1C(=O)C(=O)C3=C(C4=C(C=C32)C(CCC4)(C)C)C
• InChI: InChI=1S/C20H22O3/c1-10-9-23-19-13-8-14-12(6-5-7-20(14,3)4)11(2)16(13)18(22)17(21)15(10)19/h8,10H,5-7,9H2,1-4H3/t10-/m0/s1
• InChI Key: CVAVSNHQPCEPRS-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₃
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.20

Synonyms

• CHEMBL2003526
• NSC634777
• NSC-634777
• NCI60_011618

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.13%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.54%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.78%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.48%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.87%	99.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.79%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.76%	96.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.31%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.05%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.62%	95.89%
CHEMBL3180	O00748	Carboxylesterase 2	82.68%	90.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.60%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.58%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.54%	96.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.19%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.15%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	80.43%	91.49%

Plants that contains it

• Salvia aegyptiaca

Cross-Links

• PubChem: 366408
• LOTUS: LTS0186962
• wikiData: Q104970625