Salinamide C

Details

• Internal ID: d56f47a7-4e8b-4959-88ff-883cc39a5610
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: [(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C)C(C(C)C)O)C)COC(=O)CNC(=O)C=CC(=CC)C)C(C)O)CC2=CC=CC=C2)C)C3=CC=C(C=C3)OC
• SMILES (Isomeric): CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](C)[C@@H](C(C)C)O)C)COC(=O)CNC(=O)/C=C/C(=C/C)/C)[C@@H](C)O)CC2=CC=CC=C2)C)C3=CC=C(C=C3)OC
• InChI: InChI=1S/C52H73N7O14/c1-12-29(5)19-24-39(61)53-26-40(62)72-27-37-52(70)73-33(9)43(57-46(64)31(7)45(63)28(3)4)50(68)55-41(30(6)13-2)48(66)58-44(35-20-22-36(71-11)23-21-35)51(69)59(10)38(25-34-17-15-14-16-18-34)47(65)56-42(32(8)60)49(67)54-37/h12,14-24,28,30-33,37-38,41-45,60,63H,13,25-27H2,1-11H3,(H,53,61)(H,54,67)(H,55,68)(H,56,65)(H,57,64)(H,58,66)/b24-19+,29-12+/t30-,31+,32+,33+,37-,38-,41+,42+,43-,44-,45+/m0/s1
• InChI Key: HVTYOEKGTBJUJS-LGQNIYRXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₃N₇O₁₄
• Molecular Weight: 1020.20 g/mol
• Exact Mass: 1019.52155003 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: 5.50

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	99.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.44%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	99.04%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.90%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.20%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.83%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.73%	93.00%
CHEMBL3837	P07711	Cathepsin L	90.37%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.04%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.74%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.55%	99.23%
CHEMBL4208	P20618	Proteasome component C5	88.99%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.79%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	88.56%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.29%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.47%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.44%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.88%	92.62%
CHEMBL2535	P11166	Glucose transporter	83.43%	98.75%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.36%	96.25%
CHEMBL226	P30542	Adenosine A1 receptor	82.35%	95.93%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.53%	94.66%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.16%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10653596
• LOTUS: LTS0083862
• wikiData: Q75065448