methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate

Details

• Internal ID: 0b2b763d-83aa-4085-906e-6802c7ebfb5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
• SMILES (Canonical): CC12CC(OC(=O)C1CC(C3(C2CCC=C3C(=O)OC)C)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(OC5=O)OC
• SMILES (Isomeric): C[C@@]12C[C@@H](OC(=O)[C@@H]1C[C@H]([C@]3([C@@H]2CCC=C3C(=O)OC)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C[C@H](OC5=O)OC
• InChI: InChI=1S/C28H38O13/c1-27-10-15(12-8-19(36-3)41-23(12)33)38-25(35)14(27)9-18(28(2)13(24(34)37-4)6-5-7-17(27)28)40-26-22(32)21(31)20(30)16(11-29)39-26/h6,8,14-22,26,29-32H,5,7,9-11H2,1-4H3/t14-,15+,16+,17+,18+,19-,20+,21-,22+,26-,27+,28+/m0/s1
• InChI Key: LHJOVBWBRJEPLA-VQJPNWNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₁₃
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.23124126 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: 0.50

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	98.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.22%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.42%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	90.57%	92.50%
CHEMBL4072	P07858	Cathepsin B	89.21%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.53%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.50%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.05%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.78%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.71%	92.62%
CHEMBL5028	O14672	ADAM10	81.37%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.72%	86.92%

Plants that contains it

• Tinospora crispa

Cross-Links

• PubChem: 162871056
• LOTUS: LTS0100965
• wikiData: Q105151808