Cryptophycin 176

Details

• Internal ID: 85458f9c-b9af-4bd0-b351-d8395a35b989
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
• SMILES (Canonical): CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCCC(=O)O1)CC2=CC(=C(C=C2)O)Cl)C(C)C3C(O3)C4=CC=CC=C4
• SMILES (Isomeric): C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O1)CC(C)C)CC2=CC(=C(C=C2)O)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4
• InChI: InChI=1S/C33H39ClN2O8/c1-19(2)16-27-33(41)43-26(20(3)30-31(44-30)22-8-5-4-6-9-22)10-7-11-28(38)36-24(32(40)35-15-14-29(39)42-27)18-21-12-13-25(37)23(34)17-21/h4-9,11-13,17,19-20,24,26-27,30-31,37H,10,14-16,18H2,1-3H3,(H,35,40)(H,36,38)/b11-7+/t20-,24+,26-,27-,30+,31+/m0/s1
• InChI Key: ZOBPQYRFOOKIQZ-JZZSZVNESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₉ClN₂O₈
• Molecular Weight: 627.10 g/mol
• Exact Mass: 626.2394939 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 5.30

Synonyms

• Cryptophycin-176
• CHEMBL452431

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	99.45%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.28%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.07%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.99%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	94.65%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	93.38%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL4208	P20618	Proteasome component C5	91.06%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.94%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.62%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.12%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.93%	92.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.69%	93.40%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.10%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.61%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.73%	85.11%
CHEMBL5957	P21589	5'-nucleotidase	80.38%	97.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.00%	89.00%

Plants that contains it

• Neurolaena lobata

Cross-Links

• PubChem: 21591965
• NPASS: NPC227778
• ChEMBL: CHEMBL452431
• LOTUS: LTS0090577
• wikiData: Q77280783