7-Ketoroyleanone

Details

• Internal ID: 8705f3b4-75e5-44f0-8fc0-f22b1604fcd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthrene-3,4,10-trione
• SMILES (Canonical): CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2=O)(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O
• InChI: InChI=1S/C20H26O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22H,6-9H2,1-5H3/t12-,20-/m0/s1
• InChI Key: OBRCAYZWOHZGIC-YUNKPMOVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 4.10

Synonyms

• 7-Ketoroyleanone
• (4bS,8aS)-3-Hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8,8a,9-hexahydrophenanthrene-1,4,10(4bH)-trione
• CHEMBL1813342
• SCHEMBL21291505
• AKOS004906878

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	95.67%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.98%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	94.51%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.16%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.74%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.18%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.11%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.04%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.86%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.91%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.02%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.93%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%

Plants that contains it

• Salvia lanigera
• Salvia pratensis
• Salvia sclarea

Cross-Links

• PubChem: 2751800
• LOTUS: LTS0221874
• wikiData: Q104402897