7-Ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

Details

• Internal ID: d20b7cbc-3680-483a-9e58-f3779b17e230
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
• SMILES (Canonical): CC1(C2CC(C3=CC(CCC3C2(CCC1=O)C)(C)C=C)O)C
• SMILES (Isomeric): CC1(C2CC(C3=CC(CCC3C2(CCC1=O)C)(C)C=C)O)C
• InChI: InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3
• InChI Key: PXSLLXAAZWPICX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.39%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	90.36%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.39%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.15%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.66%	99.23%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 13421984
• LOTUS: LTS0235683
• wikiData: Q105216347