Diosbulbinoside D

Details

• Internal ID: 8c6c42de-b875-4181-a902-aa2b607c52af
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1R,5S,8S,10S,11S,13R)-8-(furan-3-yl)-10-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadec-2-ene-6,15-dione
• SMILES (Canonical): CC12CC(OC(=O)C1CC(=C3C2CC4CC3C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C6=COC=C6
• SMILES (Isomeric): C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=COC=C6
• InChI: InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1
• InChI Key: KXNADXBKEHOTDP-DRXALLTBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₁₁
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.17881177 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: -0.30

Synonyms

• 66756-59-0
• DTXSID10985334
• CHEBI:178149
• (1R,5S,8S,10S,11S,13R)-8-(uran-3-yl)-10-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadec-2-ene-6,15-dione
• 2-(Furan-3-yl)-11b-methyl-4,8-dioxo-1,4,4a,5,7,8,10,11,11a,11b-decahydro-2H-7,10-methanopyrano[4,3-g][3]benzoxepin-6-yl hexopyranoside

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	98.90%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.86%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.29%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.23%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.15%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.60%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.44%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 181843
• LOTUS: LTS0092618
• wikiData: Q82972845