1,1-Dimethyl-7-propan-2-ylphenanthrene-2,5,6-trione

Details

• Internal ID: 223b1691-82ff-459e-b4be-551b4054a379
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: 1,1-dimethyl-7-propan-2-ylphenanthrene-2,5,6-trione
• SMILES (Canonical): CC(C)C1=CC2=C(C3=C(C=C2)C(C(=O)C=C3)(C)C)C(=O)C1=O
• SMILES (Isomeric): CC(C)C1=CC2=C(C3=C(C=C2)C(C(=O)C=C3)(C)C)C(=O)C1=O
• InChI: InChI=1S/C19H18O3/c1-10(2)13-9-11-5-7-14-12(16(11)18(22)17(13)21)6-8-15(20)19(14,3)4/h5-10H,1-4H3
• InChI Key: ATTZUHNCOKMJMS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₃
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.125594432 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 3.50

Synonyms

There are no found synonyms.

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	93.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.89%	96.67%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.51%	85.94%
CHEMBL3524	P56524	Histone deacetylase 4	83.44%	92.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.06%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.36%	82.69%

Plants that contains it

• Salvia lanigera

Cross-Links

• PubChem: 10880930
• LOTUS: LTS0124880
• wikiData: Q104918692