Broussonetine F

Details

• Internal ID: be413930-f65f-42da-9b95-35ecb19824e4
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-5-one
• SMILES (Canonical): C(CCCC(C1C(C(C(N1)CO)O)O)O)CCCC(=O)CCCCO
• SMILES (Isomeric): C(CCC[C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)CCCC(=O)CCCCO
• InChI: InChI=1S/C18H35NO6/c20-11-7-6-9-13(22)8-4-2-1-3-5-10-15(23)16-18(25)17(24)14(12-21)19-16/h14-21,23-25H,1-12H2/t14-,15-,16-,17-,18-/m1/s1
• InChI Key: OPUBENBDVFCFOI-DUQPFJRNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₅NO₆
• Molecular Weight: 361.50 g/mol
• Exact Mass: 361.24643784 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 0.60

Synonyms

• 190317-57-8
• (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-5-one
• 5-Tridecanone, 13-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl)-1,13-dihydroxy-
• 5-Tridecanone, 13-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl)-1,13-dihydroxy-, (13R)-
• CHEMBL470660
• DTXSID30940581
• 13-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-5-one

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	97.89%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.24%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.72%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.75%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.05%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.79%	83.82%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.77%	94.55%
CHEMBL1829	O15379	Histone deacetylase 3	85.17%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.60%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.10%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.75%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.23%	91.11%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.37%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.01%	90.08%

Plants that contains it

• Broussonetia kazinoki

Cross-Links

• PubChem: 10666310
• LOTUS: LTS0114052
• wikiData: Q82917269