Kulolide

Details

• Internal ID: 483bd5bd-8e0b-42a9-b920-5ea525974f2b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,13R,16S,19S,22S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
• SMILES (Canonical): CC1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C)CCCC#C
• SMILES (Isomeric): C[C@H]1C(=O)O[C@@H](C(C(=O)N[C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C)CCCC#C
• InChI: InChI=1S/C43H63N5O9/c1-12-13-15-22-32-43(9,10)42(55)46-34(26(4)5)39(52)47(11)35(27(6)7)41(54)56-31(24-29-19-16-14-17-20-29)38(51)48-23-18-21-30(48)36(49)45-33(25(2)3)37(50)44-28(8)40(53)57-32/h1,14,16-17,19-20,25-28,30-35H,13,15,18,21-24H2,2-11H3,(H,44,50)(H,45,49)(H,46,55)/t28-,30-,31-,32+,33-,34-,35+/m0/s1
• InChI Key: UDYHMKFAZLLWNB-WMFYSPNBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₃N₅O₉
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.46257860 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 6.10

Synonyms

• MLS004553651
• SMR003347208

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
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	97.03%	92.97%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.44%	95.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.19%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.76%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.76%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	94.58%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.22%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.02%	97.64%
CHEMBL3837	P07711	Cathepsin L	92.30%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.12%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	91.57%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.84%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.30%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.68%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.32%	88.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.21%	93.03%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.37%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.25%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	82.50%	97.79%
CHEMBL4072	P07858	Cathepsin B	82.23%	93.67%
CHEMBL228	P31645	Serotonin transporter	82.04%	95.51%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.01%	99.18%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.98%	91.76%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.30%	95.83%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.18%	91.43%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.79%	92.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.56%	97.14%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.14%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10417850
• LOTUS: LTS0210673
• wikiData: Q105270637