7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one

Details

• Internal ID: 1b1345b2-eb2b-4112-be87-0f5a4386a14f
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
• SMILES (Canonical): CC1(CCCC2(C1CC(=O)C3=CC(CCC32O)(C)C=C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC(=O)C3=CC(CCC32O)(C)C=C)C)C
• InChI: InChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3
• InChI Key: RXEQRZFQTQKNLN-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: 4.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.76%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	86.41%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.20%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.70%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.52%	85.14%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 72810982
• LOTUS: LTS0218894
• wikiData: Q105246961