[(1R,4E,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-methylbutanoate

Details

• Internal ID: 3b938a4d-8b41-482b-bc79-91ec5b5e17ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1R,4E,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(=O)OC1CCC(=COC2C(C(C(C(O2)CO)O)O)O)C3C1(CCC(C3O)C(=C)C(=O)OC)C)O
• SMILES (Isomeric): CC(C)C(C(=O)O[C@@H]1CC/C(=C\O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/[C@H]3[C@]1(CC[C@H]([C@@H]3O)C(=C)C(=O)OC)C)O
• InChI: InChI=1S/C27H42O12/c1-12(2)19(29)25(35)39-17-7-6-14(11-37-26-23(33)22(32)21(31)16(10-28)38-26)18-20(30)15(8-9-27(17,18)4)13(3)24(34)36-5/h11-12,15-23,26,28-33H,3,6-10H2,1-2,4-5H3/b14-11+/t15-,16+,17+,18+,19?,20-,21+,22-,23+,26+,27-/m0/s1
• InChI Key: QVAZATUUVHRGFL-VYHTYXEGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₁₂
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.26762677 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 0.40

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.98%	83.82%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.47%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.42%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.23%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.43%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.24%	92.62%
CHEMBL2581	P07339	Cathepsin D	90.16%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.64%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.09%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.97%	97.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.66%	82.50%
CHEMBL5028	O14672	ADAM10	88.03%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.55%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.33%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.38%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.64%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.59%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	84.49%	98.10%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.45%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.73%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.10%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.81%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.67%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.16%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 101589330
• LOTUS: LTS0057827
• wikiData: Q105228536