15-O-Butyllatrunculin B

Details

• Internal ID: 5d606405-b6eb-4ba3-89cc-275fd1701431
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-butoxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
• SMILES (Canonical): CCCCOC1(CC2CC(O1)CCC(C=CCCC(=CC(=O)O2)C)C)C3CSC(=O)N3
• SMILES (Isomeric): CCCCO[C@@]1(C[C@H]2C[C@H](O1)CC[C@@H](/C=C\CC/C(=C\C(=O)O2)/C)C)[C@@H]3CSC(=O)N3
• InChI: InChI=1S/C24H37NO5S/c1-4-5-12-28-24(21-16-31-23(27)25-21)15-20-14-19(30-24)11-10-17(2)8-6-7-9-18(3)13-22(26)29-20/h6,8,13,17,19-21H,4-5,7,9-12,14-16H2,1-3H3,(H,25,27)/b8-6-,18-13-/t17-,19-,20-,21+,24-/m1/s1
• InChI Key: FLXXYAPFRVVUIF-LOJUFBAJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₅S
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.23924445 g/mol
• Topological Polar Surface Area (TPSA): 99.20 Ų
• XlogP: 4.70

Synonyms

• CHEMBL522801
• (4R)-4-[(1R,4S,5Z,9Z,13R,15R)-15-butoxy-4,9-dimethyl-11-oxo-12,16-dioxabicyclo[11.3.1]heptadeca-5,9-dien-15-yl]thiazolidin-2-one
• 2-Thiazolidinone, 4-[(1R,4Z,8Z,10S,13R,15R)-15-butoxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-, (4R)-

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	99.32%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	97.19%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.52%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.89%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.75%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.55%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.33%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.13%	95.50%
CHEMBL4072	P07858	Cathepsin B	81.75%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.91%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.56%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.14%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11683846
• LOTUS: LTS0074720
• wikiData: Q104997598