19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside

Details

• Internal ID: 2698caea-b5b0-4b94-8419-27b86aa349e1
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: 8-(2-carboxy-1-hydroxyethyl)-3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-3,4a-dimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
• SMILES (Canonical): CC1(CCC2C(C13C(O3)C(=O)O)(C(=O)CC(C2(CO)C(CC(=O)O)O)C(C)(C)O)C)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC1(CCC2C(C13C(O3)C(=O)O)(C(=O)CC(C2(CO)C(CC(=O)O)O)C(C)(C)O)C)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)
• InChI Key: MCCMYXSRCBDORE-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₁₆
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.27858538 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: -2.40

Synonyms

• CHEBI:189890
• 19-Hydroxydeacetylnomilinic acid 17-b-D-glucopyranoside
• 8-(2-carboxy-1-hydroxyethyl)-3-[uran-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-3,4a-dimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.15%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	99.00%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	94.52%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.97%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.63%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.88%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.07%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.04%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.05%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.99%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.55%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.31%	99.23%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.88%	92.78%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.36%	100.00%
CHEMBL5028	O14672	ADAM10	81.80%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.24%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.75%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.61%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.40%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.08%	94.00%

Plants that contains it

• Citrus × aurantium

Cross-Links

• PubChem: 131752209
• LOTUS: LTS0063621
• wikiData: Q105161093