Nocardamin glucuronide

Details

• Internal ID: 6ffc3c21-ecce-42fb-8e7c-7665dbdf8ddd
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[(12,23-dihydroxy-2,5,13,16,24,27-hexaoxo-1,6,12,17,23,28-hexazacyclotritriacont-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O
• SMILES (Isomeric): C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
• InChI: InChI=1S/C33H56N6O15/c40-22-10-13-25(43)38(52)20-8-2-5-17-36-24(42)12-15-27(45)39(54-33-30(48)28(46)29(47)31(53-33)32(49)50)21-9-3-6-18-35-23(41)11-14-26(44)37(51)19-7-1-4-16-34-22/h28-31,33,46-48,51-52H,1-21H2,(H,34,40)(H,35,41)(H,36,42)(H,49,50)/t28-,29-,30+,31-,33-/m0/s1
• InChI Key: BXAKDNZHCXUJKG-MOZJAVLYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆N₆O₁₅
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.38036510 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: -3.60

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
CHEMBL2581	P07339	Cathepsin D	93.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.39%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.94%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	88.04%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.01%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.32%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.16%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.76%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.31%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.46%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.44%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.42%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720720
• LOTUS: LTS0071234
• wikiData: Q104947836