(S,E)-3-(((1R,2S,4aR,6S,8aS)-1,6-dimethyl-2-((E)-prop-1-enyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)(hydroxy)methylene)-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

Details

• Internal ID: b1556e9d-2dcc-4c41-8344-4605ff5b93fe
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: (3E,5S)-3-[[(1R,2S,4aS,6S,8aS)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
• SMILES (Canonical): CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(N(C3=O)C)CO)O)C
• SMILES (Isomeric): C/C=C/[C@H]1C=C[C@@H]2C[C@H](CC[C@@H]2[C@@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C
• InChI: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18+/t13-,14+,15-,16-,17-,22-/m0/s1
• InChI Key: QNQBPPQLRODXET-YESGSDLUSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₁NO₄
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.22530847 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.10

Synonyms

• 57749-43-6
• (S,E)-3-(((1R,2S,4aR,6S,8aS)-1,6-dimethyl-2-((E)-prop-1-enyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)(hydroxy)methylene)-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

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	96.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.10%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL4072	P07858	Cathepsin B	90.59%	93.67%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.09%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	89.78%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.16%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.96%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.49%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.72%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.53%	98.46%

Plants that contains it

• Ferula equisetacea

Cross-Links

• PubChem: 134688588
• LOTUS: LTS0065745
• wikiData: Q105224607