Locillomycin C

Details

• Internal ID: 0d64de4c-f1fb-4f02-b8b0-19d01e4664c4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-(pentadecanoylamino)-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
• SMILES (Canonical): CCCCCCCCCCCCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)O)CC(=O)N)CC(=O)O)CC2=CC=C(C=C2)O)C(C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCC(=O)N[C@H]1C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCC(=O)N)CC(=O)O)CC(=O)N)CC(=O)O)CC2=CC=C(C=C2)O)C(C)C)C
• InChI: InChI=1S/C54H83N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-41(69)64-47-31(4)83-54(82)46(30(2)3)65-52(80)35(24-32-18-20-33(66)21-19-32)59-42(70)28-57-49(77)38(27-45(74)75)63-51(79)36(25-40(56)68)60-43(71)29-58-48(76)37(26-44(72)73)62-50(78)34(61-53(47)81)22-23-39(55)67/h18-21,30-31,34-38,46-47,66H,5-17,22-29H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,77)(H,58,76)(H,59,70)(H,60,71)(H,61,81)(H,62,78)(H,63,79)(H,64,69)(H,65,80)(H,72,73)(H,74,75)/t31?,34-,35+,36+,37+,38+,46+,47+/m1/s1
• InChI Key: RTROBJGJIRFPPO-FICQDJQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₃N₁₁O₁₈
• Molecular Weight: 1174.30 g/mol
• Exact Mass: 1173.59175484 g/mol
• Topological Polar Surface Area (TPSA): 469.00 Ų
• XlogP: 1.40

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
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.20%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.91%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.22%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.04%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.55%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.16%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.02%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.47%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.26%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.46%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.56%	97.64%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.99%	96.90%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.90%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.19%	97.25%
CHEMBL4071	P08311	Cathepsin G	85.10%	94.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.01%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	84.45%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	84.23%	94.73%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.21%	91.38%
CHEMBL2996	Q05655	Protein kinase C delta	84.09%	97.79%
CHEMBL236	P41143	Delta opioid receptor	84.06%	99.35%
CHEMBL255	P29275	Adenosine A2b receptor	84.02%	98.59%
CHEMBL2514	O95665	Neurotensin receptor 2	83.19%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.98%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.52%	95.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.46%	85.00%
CHEMBL3891	P07384	Calpain 1	80.29%	93.04%

Plants that contains it

• Piper nigrum

Cross-Links

• PubChem: 145720664
• LOTUS: LTS0248983
• wikiData: Q105140014