Cryptophycin C

Details

• Internal ID: 64519579-1e4a-4931-8f37-a5afe2df93ee
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
• SMILES (Canonical): CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl
• SMILES (Isomeric): C[C@@H]1CNC(=O)[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl
• InChI: InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+/t23-,24-,28+,29+,31+/m1/s1
• InChI Key: QLGFKEFRTAOKJU-FDUWFYLVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₃ClN₂O₇
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.2758794 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 7.10

Synonyms

• Cryptophycin C
• Cryptophycin-46
• CHEMBL492459
• DTXSID001046154
• (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
• 162679-35-8

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	96.47%	89.44%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	96.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.16%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.79%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.95%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.12%	96.00%
CHEMBL5957	P21589	5'-nucleotidase	93.62%	97.78%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	93.57%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	90.27%	90.20%
CHEMBL1937	Q92769	Histone deacetylase 2	90.20%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.10%	95.50%
CHEMBL4302	P08183	P-glycoprotein 1	89.29%	92.98%
CHEMBL3401	O75469	Pregnane X receptor	88.04%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.52%	97.14%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.42%	92.12%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.34%	92.62%
CHEMBL3837	P07711	Cathepsin L	84.13%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.05%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL1949	P62937	Cyclophilin A	83.49%	98.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.65%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.40%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.35%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.68%	96.47%

Plants that contains it

• Neurolaena lobata

Cross-Links

• PubChem: 10258579
• NPASS: NPC151030
• ChEMBL: CHEMBL492459
• LOTUS: LTS0027010
• wikiData: Q77382361