Crocadepsin A

Details

• Internal ID: deea1a68-94b0-4733-8946-caf25a31daf4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3S,6S,7S,12S,15S,16S,17R,18R)-6-amino-12-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[[(Z)-2-[[(E)-3-phenylprop-2-enoyl]amino]but-2-enoyl]amino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid
• InChI: InChI=1S/C40H50ClN7O13/c1-5-24(45-27(49)14-11-21-9-7-6-8-10-21)37(56)47-30-32(52)20(3)36(55)48-31(33(53)35(43)54)39(58)44-16-15-19(2)29(42)38(57)46-25(18-28(50)51)40(59)61-34(30)22-12-13-26(60-4)23(41)17-22/h5-14,17,19-20,25,29-34,52-53H,15-16,18,42H2,1-4H3,(H2,43,54)(H,44,58)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)/b14-11+,24-5-/t19-,20-,25-,29-,30+,31-,32-,33+,34+/m0/s1
• InChI Key: LACPFJTYQYYLPY-AYUSDXEPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₀ClN₇O₁₃
• Molecular Weight: 872.30 g/mol
• Exact Mass: 871.3155124 g/mol
• Topological Polar Surface Area (TPSA): 328.00 Ų
• XlogP: -2.00

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	99.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.53%	97.09%
CHEMBL2581	P07339	Cathepsin D	98.00%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.84%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.25%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.79%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.87%	89.50%
CHEMBL3837	P07711	Cathepsin L	90.62%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.76%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.21%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.80%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.46%	89.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.00%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.69%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.90%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.81%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.72%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.20%	89.34%
CHEMBL3384	Q16512	Protein kinase N1	80.87%	80.71%
CHEMBL2535	P11166	Glucose transporter	80.72%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584095
• LOTUS: LTS0076045
• wikiData: Q77279593