Shinjulactone B

Details

• Internal ID: 07c41d03-2ff5-4e87-9e1a-60b44f1412c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (2S,4R,12S)-11-hydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione
• SMILES (Canonical): CC1C2CC(=O)OC3C2(C(=C(C1=O)O)C(C3)(C)C4C(=CC(=O)O4)C)CO
• SMILES (Isomeric): CC1C2CC(=O)O[C@H]3[C@@]2(C(=C(C1=O)O)[C@@](C3)(C)[C@@H]4C(=CC(=O)O4)C)CO
• InChI: InChI=1S/C19H22O7/c1-8-4-12(21)26-17(8)18(3)6-11-19(7-20)10(5-13(22)25-11)9(2)14(23)15(24)16(18)19/h4,9-11,17,20,24H,5-7H2,1-3H3/t9?,10?,11-,17+,18+,19-/m1/s1
• InChI Key: SRNFRTSVHROPLE-MPCVZQMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.20

Synonyms

• 80648-28-8
• 2H-Cyclopenta(ij)(2)benzopyran-2,5(3H)-dione, 7-((2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl)-3a,4,7,8,8a,8b-hexahydro-6-hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (2S,3aS,4R,7S,8aR,8bS)-
• 2H-Cyclopenta[ij][2]benzopyran-2,5(3H)-dione, 7-[(2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-6-hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (2S,3aS,4R,7S,8aR,8bS)-
• DTXSID601001372
• hydroxy-(hydroxymethyl)-dimethyl-[(2S)-3-methyl-5-oxo-2H-furan-2-yl][?]dione
• 6-Hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-7-(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)-3a,4,7,8,8a,8b-hexahydro-2H-indeno[1,7-bc]pyran-2,5(3H)-dione

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	96.25%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.26%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.90%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.23%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.53%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.80%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	83.72%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL233	P35372	Mu opioid receptor	81.11%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.17%	96.61%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 3000814
• LOTUS: LTS0112000
• wikiData: Q82995275