(4aS,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,8a,9,10-octahydrophenanthrene-2,7-dione

Details

• Internal ID: 4d00aaae-7e86-41d5-8f29-f257f278607f
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (4aS,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,8a,9,10-octahydrophenanthrene-2,7-dione
• SMILES (Canonical): CC1(C2CCC3=CC(=O)CCC3C2(CCC1=O)C)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@H]1CCC3=CC(=O)CC[C@H]23)(C)C
• InChI: InChI=1S/C17H24O2/c1-16(2)14-7-4-11-10-12(18)5-6-13(11)17(14,3)9-8-15(16)19/h10,13-14H,4-9H2,1-3H3/t13-,14-,17+/m0/s1
• InChI Key: VGYAJEXWVMZZIR-GRDNDAEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50

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
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.77%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.40%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.17%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.00%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.46%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.66%	82.69%
CHEMBL1871	P10275	Androgen Receptor	83.51%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.13%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.96%	99.23%

Plants that contains it

• Juniperus sabina

Cross-Links

• PubChem: 56925411
• LOTUS: LTS0261472
• wikiData: Q105286212