Rakicidin H

Details

• Internal ID: 6a869f5f-ed10-448e-b6ed-5840d8d44933
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3S,14S,15S)-15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]-2-hydroxyacetamide
• SMILES (Canonical): CCCCCCCCCCCCCCC(C)C1C(C(=O)NC(=C)C=CC(=O)N(CC(=O)NC(C(=O)O1)C(C(=O)N)O)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCC(C)[C@H]1[C@@H](C(=O)NC(=C)C=CC(=O)N(CC(=O)N[C@H](C(=O)O1)C(C(=O)N)O)C)C
• InChI: InChI=1S/C32H54N4O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)29-24(4)31(41)34-23(3)19-20-26(38)36(5)21-25(37)35-27(32(42)43-29)28(39)30(33)40/h19-20,22,24,27-29,39H,3,6-18,21H2,1-2,4-5H3,(H2,33,40)(H,34,41)(H,35,37)/t22?,24-,27-,28?,29-/m0/s1
• InChI Key: PBEXJPQHKMRLOS-MIZKJSANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄N₄O₇
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.39925007 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 6.70

Synonyms

• 2-[(3S,14S,15S)-15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]-2-hydroxyacetamide
• (2R)-2-((3S,9E,14S,15S)-15-((2S)-hexadecan-2-yl)-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
• (2R)-2-[(3S,9E,14S,15S)-15-[(2S)-hexadecan-2-yl]-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]-2-hydroxyacetamide
• 2-((3S,14S,15S)-15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
• RefChem:178580
• CHEBI:211370

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.43%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.05%	91.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.99%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	92.51%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.11%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.94%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.34%	90.08%
CHEMBL299	P17252	Protein kinase C alpha	88.23%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.99%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.84%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.62%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.40%	90.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.11%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.54%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.50%	83.82%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.36%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.57%	89.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.76%	94.66%
CHEMBL4581	P52732	Kinesin-like protein 1	82.57%	93.18%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.27%	95.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.73%	90.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.16%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.61%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590267
• LOTUS: LTS0036774
• wikiData: Q105205124