Ghsrdmybbwwngl-nppwktabsa-

Details

• Internal ID: 6fd2a1c8-ba35-47a6-9223-526aac0cd9b0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (3aS,9aS,9bS)-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(CC1)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](CC1)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/C21H26O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,11,13,15-19,21-22,24-26H,2-4,6-7H2,1H3/t11-,13+,15-,16+,17-,18+,19-,21+/m0/s1
• InChI Key: GHSRDMYBBWWNGL-NPPWKTABSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₉
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.15768240 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: -1.30

Synonyms

• SCHEMBL16028497
• ACon1_000854
• GHSRDMYBBWWNGL-NPPWKTABSA-
• NCGC00169293-01
• BRD-K87828011-001-01-0
• InChI=1/C21H26O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,11,13,15-19,21-22,24-26H,2-4,6-7H2,1H3/t11-,13+,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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.89%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.75%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.29%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.99%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.70%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.24%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.10%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.69%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.18%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.45%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.33%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.69%	96.61%

Plants that contains it

• Cichorium endivia
• Crepidiastrum denticulatum subsp. denticulatum
• Crepidiastrum keiskeanum
• Crepidiastrum sonchifolium subsp. sonchifolium
• Crepis multicaulis
• Lactuca triangulata
• Launaea arborescens
• Notoseris macilenta
• Picris hieracioides
• Scorzoneroides atlantica
• Scorzoneroides helvetica
• Sonchus oleraceus

Cross-Links

• PubChem: 13855728
• LOTUS: LTS0099560
• wikiData: Q105008707