(2R,3R,4S,5S,6R)-2-[(1R,3S,4S)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: d828b5b3-69ed-412e-b360-f745f2757fd5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1R,3S,4S)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O)O
• SMILES (Isomeric): C[C@H](/C=C/[C@]1([C@@](C[C@@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O)O
• InChI: InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1
• InChI Key: SGUOENJPMRQEMJ-MHHOZIMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₉
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.22028266 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: -1.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.95%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.17%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	89.14%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.85%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.90%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.32%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.44%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.29%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.21%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.97%	93.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.68%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.86%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.77%	96.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.58%	91.24%

Plants that contains it

• Adenopeltis serrata
• Bituminaria bituminosa
• Centaurea seridis
• Chrozophora tinctoria
• Cneorum pulverulentum
• Dalbergia stipulacea
• Delphinium ajacis
• Elaeagnus commutata
• Eucalyptus flocktoniae
• Flindersia brayleyana
• Heracleum sphondylium
• Jungermannia obovata
• Kummerowia striata
• Mascarenhasia arborescens
• Meconopsis napaulensis
• Merremia umbellata
• Millettia conraui
• Palafoxia rosea
• Pedicularis condensata
• Perityle vaseyi
• Phoebe formosana
• Piloselloides hirsuta
• Plectranthus garckeanus
• Porella swartziana
• Quercus mongolica
• Rheum webbianum
• Salacia chinensis
• Salvia coulteri
• Satureja cuneifolia
• Senecio flavus
• Sida cordifolia
• Solanum sisymbriifolium
• Thymbra spicata
• Turraeanthus mannii

Cross-Links

• PubChem: 53494102
• NPASS: NPC136099
• LOTUS: LTS0103235
• wikiData: Q105252644