Syringolin H

Details

• Internal ID: 4b741a10-9ef8-4206-8198-e1e3660af863
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
• IUPAC Name: (2S)-2-[[(2S,3S)-1-[[(3Z,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC1CCCCNC(=O)C=CC(NC1=O)C(C)C)NC(=O)NC(C(C)C)C(=O)O
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCCCNC(=O)/C=C\[C@@H](NC1=O)C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O
• InChI: InChI=1S/C25H43N5O6/c1-7-16(6)21(30-25(36)29-20(15(4)5)24(34)35)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h11-12,14-18,20-21H,7-10,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)/b12-11-/t16-,17+,18-,20-,21-/m0/s1
• InChI Key: JDUWTSDCUGIYCU-YRZFNRGWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₃N₅O₆
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.32133411 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 2.60

Synonyms

• (2S)-2-[[(2S,3S)-1-[[(3Z,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
• (2S)-2-(((2S,3S)-1-(((3Z,5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino)-3-methyl-1-oxopentan-2-yl)carbamoylamino)-3-methylbutanoic acid
• (2S)-2-(N-((1S,2S)-1-(((3Z,5S,8S)-2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6-trien-8-yl)-C-hydroxycarbonimidoyl)-2-methylbutyl)-(C-hydroxycarbonimidoyl)amino)-3-methylbutanoate
• (2S)-2-{N-[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoate
• RefChem:187015
• CHEBI:197648

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	98.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.78%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.18%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	93.03%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.87%	97.09%
CHEMBL4072	P07858	Cathepsin B	89.22%	93.67%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.22%	98.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.98%	93.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.84%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.64%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.29%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.99%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.71%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	84.39%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.04%	90.00%
CHEMBL268	P43235	Cathepsin K	83.54%	96.85%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.49%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.34%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.22%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	82.85%	95.93%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.79%	89.50%
CHEMBL3776	Q14790	Caspase-8	82.36%	97.06%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.77%	96.61%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.42%	89.33%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.35%	96.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.76%	92.88%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.67%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.66%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583121
• LOTUS: LTS0137486
• wikiData: Q75053045