8a-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Details

• Internal ID: fedd9b46-409f-49a7-ade9-2690b49f02d7
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 8a-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• SMILES (Canonical): CC1=CC2(CCC3C(C2CC1)(CCCC3(C)C(=O)O)C)C=C
• SMILES (Isomeric): CC1=CC2(CCC3C(C2CC1)(CCCC3(C)C(=O)O)C)C=C
• InChI: InChI=1S/C20H30O2/c1-5-20-12-9-15-18(3,16(20)8-7-14(2)13-20)10-6-11-19(15,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)
• InChI Key: SNPQJNDRKOIUIF-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: 5.60

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	93.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.41%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL5028	O14672	ADAM10	82.77%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.33%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.45%	100.00%

Plants that contains it

• Pinus lambertiana
• Sequoia sempervirens

Cross-Links

• PubChem: 163091848
• LOTUS: LTS0181910
• wikiData: Q105256619