Diosbulbin J

Details

• Internal ID: d50d1f66-6009-4a2b-83ce-b4fbf8741433
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (2S,4aS,6aR,7R,9R,10aS,10bS)-2-(furan-3-yl)-6a,9-dihydroxy-10b-methyl-4,6-dioxo-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
• SMILES (Canonical): CC12CC(OC(=O)C1CC(=O)C3(C2CC(CC3C(=O)O)O)O)C4=COC=C4
• SMILES (Isomeric): C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@]3([C@H]2C[C@H](C[C@H]3C(=O)O)O)O)C4=COC=C4
• InChI: InChI=1S/C19H22O8/c1-18-7-13(9-2-3-26-8-9)27-17(24)12(18)6-15(21)19(25)11(16(22)23)4-10(20)5-14(18)19/h2-3,8,10-14,20,25H,4-7H2,1H3,(H,22,23)/t10-,11-,12+,13-,14-,18+,19-/m0/s1
• InChI Key: VFBSFVHKKKXNHM-JFQAYLLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₈
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.13146766 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.40

Synonyms

• 1187951-06-9
• DTXSID301102620
• AKOS032961681
• FS-10201
• (2S,4aS,6aR,7R,9R,10aS,10bS)-2-(3-Furanyl)dodecahydro-6a,9-dihydroxy-10b-methyl-4,6-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid
• (2S,4aS,6aR,7R,9R,10aS,10bS)-2-(furan-3-yl)-6a,9-dihydroxy-10b-methyl-4,6-dioxo-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-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	95.79%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.57%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.70%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.22%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.03%	91.19%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.87%	85.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.69%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.47%	100.00%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 44130234
• LOTUS: LTS0094877
• wikiData: Q105285069