Pseudocarpaine

Details

• Internal ID: 1978a736-3db1-475d-86c2-1a26cceccf22
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,11R,13S,14S,24R,26R)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
• SMILES (Canonical): CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C
• SMILES (Isomeric): C[C@@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C
• InChI: InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22+,23-,24-,25+,26+/m1/s1
• InChI Key: AMSCMASJCYVAIF-LJXWIPRSSA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₀N₂O₄
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.37705808 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 6.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.92%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.44%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL3012	Q13946	Phosphodiesterase 7A	91.08%	99.29%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.46%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.43%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.40%	93.04%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.66%	94.78%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.47%	92.88%

Plants that contains it

• Carica papaya

Cross-Links

• PubChem: 12305270
• LOTUS: LTS0167884
• wikiData: Q104396715