(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Details

• Internal ID: fb7673f3-f15c-497b-ae0b-7d5d56ab93f7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
• SMILES (Canonical): CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1
• InChI Key: VUEPOIYXKZTLMD-HHPBHMTBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₁₀
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.26214747 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	96.98%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.09%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.05%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.08%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.97%	95.89%
CHEMBL5028	O14672	ADAM10	84.16%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.02%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	83.64%	95.93%
CHEMBL1977	P11473	Vitamin D receptor	83.24%	99.43%
CHEMBL237	P41145	Kappa opioid receptor	82.41%	98.10%
CHEMBL1937	Q92769	Histone deacetylase 2	81.95%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.86%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.62%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.56%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.16%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.77%	97.36%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.20%	91.24%

Plants that contains it

• Andrographis paniculata

Cross-Links

• PubChem: 162962972
• LOTUS: LTS0215555
• wikiData: Q105297173