[(2R,3S,4S,5R,6S)-6-[[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: f9743b32-3891-4aa0-b587-a4354e897a25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OCC2(CCCC3(C2CCC(=C)C3CCC4=CCOC4=O)C)C)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@]2(CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC4=CCOC4=O)C)C)O)O)O
• InChI: InChI=1S/C28H42O9/c1-16-6-9-21-27(3,11-5-12-28(21,4)19(16)8-7-18-10-13-34-25(18)33)15-36-26-24(32)23(31)22(30)20(37-26)14-35-17(2)29/h10,19-24,26,30-32H,1,5-9,11-15H2,2-4H3/t19-,20-,21-,22-,23+,24-,26+,27+,28+/m1/s1
• InChI Key: LIIMOJLTWWSQGN-NGFMGEEKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₉
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.28288291 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.00%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.55%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.44%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.90%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.29%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	89.00%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.01%	95.50%
CHEMBL5028	O14672	ADAM10	86.76%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.56%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.80%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.60%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.49%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.43%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.80%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.76%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	83.74%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.36%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.22%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	80.60%	95.93%

Plants that contains it

• Andrographis paniculata

Cross-Links

• PubChem: 163092982
• LOTUS: LTS0174211
• wikiData: Q105152201