13-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]-1-hydroxytridecan-4-one

Details

• Internal ID: 87ce8606-5879-4e7a-a41f-e2be1e53c425
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: 13-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]-1-hydroxytridecan-4-one
• SMILES (Canonical): C(CCCCC1=NC(C(C1O)O)CO)CCCCC(=O)CCCO
• SMILES (Isomeric): C(CCCCC1=N[C@H]([C@@H]([C@H]1O)O)CO)CCCCC(=O)CCCO
• InChI: InChI=1S/C18H33NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h16-18,20-21,23-24H,1-13H2/t16-,17-,18-/m0/s1
• InChI Key: CMHLWFDIUYEHTJ-BZSNNMDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₃NO₅
• Molecular Weight: 343.50 g/mol
• Exact Mass: 343.23587315 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.00

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	95.58%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 10860839
• LOTUS: LTS0142462
• wikiData: Q104964548