(2R,3R,4S,5S,6R)-2-[[(2S,3R,4aS,8R,8aR)-8-hydroxy-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]oxy]-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: 0d48b400-92f2-401d-a0b7-415206075f57
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2S,3R,4aS,8R,8aR)-8-hydroxy-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]oxy]-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C1CC2C(=C)CCC(C2(CC1OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C)O
• SMILES (Isomeric): CC(C)[C@H]1C[C@H]2C(=C)CC[C@H]([C@@]2(C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O)C)O
• InChI: InChI=1S/C26H44O11/c1-11(2)13-7-14-12(3)5-6-18(28)26(14,4)8-16(13)36-25-23(33)21(31)20(30)17(37-25)10-35-24-22(32)19(29)15(27)9-34-24/h11,13-25,27-33H,3,5-10H2,1-2,4H3/t13-,14+,15+,16+,17-,18-,19+,20-,21+,22-,23-,24-,25-,26-/m1/s1
• InChI Key: SRVFVAOWBRZFDZ-BUZNDAHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₁₁
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.28836222 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.15%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.31%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.91%	85.14%
CHEMBL1871	P10275	Androgen Receptor	90.08%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.53%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.40%	90.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.23%	95.58%
CHEMBL2581	P07339	Cathepsin D	86.03%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.61%	92.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.12%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.12%	96.38%
CHEMBL1951	P21397	Monoamine oxidase A	83.58%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	82.77%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.19%	92.62%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.22%	80.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.21%	95.50%

Plants that contains it

• Pteris multifida

Cross-Links

• PubChem: 162986258
• LOTUS: LTS0129430
• wikiData: Q105259444