1-Oxomiltirone

Details

• Internal ID: d070c13f-7eb2-4cbb-b815-32b43941d8ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: 8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione
• SMILES (Canonical): CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O
• SMILES (Isomeric): CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O
• InChI: InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3
• InChI Key: VPIMKJVQYOXHSS-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 3.60

Synonyms

• 142546-16-5
• CHEMBL485479
• SCHEMBL17407679
• DTXSID401152430
• 8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione
• HY-N10703
• CS-0635296
• 7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4,5(6H)-phenanthrenetrione
• ,4,5(6H)-Phenanthrenetrione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.17%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.07%	96.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.10%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.04%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.95%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.06%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.56%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.27%	96.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.01%	97.25%

Plants that contains it

• Salvia abrotanoides
• Salvia miltiorrhiza
• Salvinia molesta

Cross-Links

• PubChem: 9971798
• NPASS: NPC109514
• ChEMBL: CHEMBL485479
• LOTUS: LTS0046474
• wikiData: Q105290806