(1S,4aS,10aS)-8-ethyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1,7-dicarboxylic acid

Details

• Internal ID: 60aaa820-bbde-4f99-acd6-c84e82fc37b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,10aS)-8-ethyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1,7-dicarboxylic acid
• InChI: InChI=1S/C20H26O4/c1-4-12-13-7-9-16-19(2,10-5-11-20(16,3)18(23)24)15(13)8-6-14(12)17(21)22/h6,8,16H,4-5,7,9-11H2,1-3H3,(H,21,22)(H,23,24)/t16-,19+,20-/m0/s1
• InChI Key: VZKBBWPWZMINDQ-DBVUQKKJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.44%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.58%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.70%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.09%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.24%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.35%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.30%	93.56%

Plants that contains it

• Vellozia squamata

Cross-Links

• PubChem: 163046519
• LOTUS: LTS0093781
• wikiData: Q105299805