Broussonetinine B

Details

• Internal ID: d0bbc265-be83-4b0f-9f60-8b9ccf95f79e
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one
• SMILES (Canonical): C(CCCCC(=O)CCCCO)CCCC1C(C(C(N1)CO)O)O
• SMILES (Isomeric): C(CCCCC(=O)CCCCO)CCC[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O
• InChI: InChI=1S/C18H35NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h15-21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1
• InChI Key: HLJOKJJUFIWVNY-TVFCKZIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₅NO₅
• Molecular Weight: 345.50 g/mol
• Exact Mass: 345.25152322 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.20

Synonyms

• 190317-93-2
• 5-Tridecanone, 13-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl)-1-hydroxy-
• 5-Tridecanone, 13-(3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl)-1-hydroxy-, (2R-(2alpha,3beta,4beta,5beta))-

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	96.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.94%	99.17%
CHEMBL325	Q13547	Histone deacetylase 1	89.83%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL1829	O15379	Histone deacetylase 3	87.00%	95.00%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.70%	94.55%
CHEMBL204	P00734	Thrombin	85.67%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.64%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	80.95%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	80.87%	97.79%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.80%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.35%	96.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.12%	95.00%

Plants that contains it

• Broussonetia kazinoki

Cross-Links

• PubChem: 11725129
• LOTUS: LTS0070168
• wikiData: Q105030175