Dolabellin

Details

• Internal ID: 747bb1a0-f5c6-4aed-b099-dc69617756a3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(2R,3S)-7,7-dichloro-1-[(1S)-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-1,2-dihydroxyethyl]-1,3-thiazole-4-carboxylate
• InChI: InChI=1S/C24H32Cl2N2O8S2/c1-12(2)18(20-28-14(10-38-20)22(32)34-5)36-21(31)13(3)17(7-6-8-24(4,25)26)35-23(33)15-11-37-19(27-15)16(30)9-29/h10-13,16-18,29-30H,6-9H2,1-5H3/t13-,16-,17+,18+/m1/s1
• InChI Key: JHKFWJUVTLNOJZ-ZSGPHXLJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂Cl₂N₂O₈S₂
• Molecular Weight: 611.60 g/mol
• Exact Mass: 610.0977137 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 4.80

Synonyms

• NSC682622
• CHEMBL1995123
• NSC-682622
• NCI60_029594

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	97.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.58%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	91.85%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.69%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.19%	96.90%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.29%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.19%	92.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.70%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.19%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.14%	92.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.97%	86.92%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.69%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	82.16%	87.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.25%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.01%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 388132
• LOTUS: LTS0136067
• wikiData: Q77378431