Ncnuksmlrptjbc-nxtblzeosa-

Details

• Internal ID: 92d6021a-8446-4ab6-9e6c-8b3c424fdca0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
• SMILES (Canonical): CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)COC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C21H26O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,10,12,14-19,21-23,25-27H,2-3,5-6H2,1H3/t10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1
• InChI Key: NCNUKSMLRPTJBC-NXTBLZEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₀
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.15259702 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -2.30

Synonyms

• NCNUKSMLRPTJBC-NXTBLZEOSA-
• InChI=1/C21H26O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,10,12,14-19,21-23,25-27H,2-3,5-6H2,1H3/t10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1

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	97.55%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.86%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.95%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.11%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.72%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.67%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.68%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.85%	89.00%

Plants that contains it

• Lactuca virosa
• Picris hieracioides

Cross-Links

• PubChem: 21636022
• LOTUS: LTS0197101
• wikiData: Q105177292