Guadinomine C1

Details

• Internal ID: 957a108f-e396-44bc-a6b5-c1fa7ee6c053
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[3-[5-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-3,4-dihydroxypentyl]-6-methyl-5-oxopiperazine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES (Canonical): CC1C(=O)NC(C(N1)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)O)CCC(C(CC2CN(C(=N2)N)C(=O)N)O)O
• SMILES (Isomeric): CC1C(=O)NC(C(N1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O)CCC(C(CC2CN(C(=N2)N)C(=O)N)O)O
• InChI: InChI=1S/C23H40N8O8/c1-9(2)16(21(37)38)30-19(35)11(4)27-20(36)17-13(29-18(34)10(3)26-17)5-6-14(32)15(33)7-12-8-31(23(25)39)22(24)28-12/h9-17,26,32-33H,5-8H2,1-4H3,(H2,24,28)(H2,25,39)(H,27,36)(H,29,34)(H,30,35)(H,37,38)/t10?,11-,12?,13?,14?,15?,16-,17?/m0/s1
• InChI Key: YULBZOGRTPPGQN-BMCSNDFDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₀N₈O₈
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.29691026 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: -4.60

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
CHEMBL4040	P28482	MAP kinase ERK2	99.91%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.36%	85.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.35%	94.66%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.31%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.74%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	91.10%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.31%	97.25%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.12%	98.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.40%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.24%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.84%	97.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.72%	95.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.53%	94.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.26%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.24%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.74%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.55%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.26%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.84%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.68%	95.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.59%	89.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.13%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.07%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	80.82%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.79%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.58%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586526
• LOTUS: LTS0093291
• wikiData: Q105363338