Sibiriquinone B

Details

• Internal ID: de22f664-1bb4-4c3a-a098-4b76e909a0d4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-1,4-dione
• SMILES (Canonical): CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2CCCC3(C)C
• SMILES (Isomeric): CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2CCCC3(C)C
• InChI: InChI=1S/C19H22O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h7-8,10-11H,5-6,9H2,1-4H3
• InChI Key: MRPWFJPXXDIFAE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.80

Synonyms

• CHEMBL227074
• BDBM50476409
• AKOS040734462

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	98.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.19%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.48%	96.38%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.67%	85.94%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.65%	96.67%
CHEMBL3180	O00748	Carboxylesterase 2	89.47%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.29%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.57%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	86.44%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.13%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.35%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.95%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.23%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.59%	90.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.45%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.25%	93.99%
CHEMBL260	Q16539	MAP kinase p38 alpha	81.08%	97.78%

Plants that contains it

• Salvia miltiorrhiza
• Veronicastrum sibiricum

Cross-Links

• PubChem: 9971020
• NPASS: NPC134882
• ChEMBL: CHEMBL227074
• LOTUS: LTS0044266
• wikiData: Q105170812