CID 46873457

Details

• Internal ID: ff3474dd-3023-4bbd-8461-1e42922838e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• SMILES (Canonical): CC(C=C=C1C(CC(C(C1(C)O)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C)O
• SMILES (Isomeric): C[C@H](C=C=C1[C@]([C@@H]([C@H](CC1(C)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O
• InChI: InChI=1S/C19H32O9/c1-9(21)5-6-12-18(2,3)7-10(22)16(19(12,4)26)28-17-15(25)14(24)13(23)11(8-20)27-17/h5,9-11,13-17,20-26H,7-8H2,1-4H3/t6?,9-,10+,11-,13-,14+,15-,16-,17+,19+/m1/s1
• InChI Key: RPJREIHZBZFGOB-IMXWEFONSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₉
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.20463259 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: -2.50

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	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.69%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.24%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.84%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.43%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.10%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.73%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	84.37%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.26%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.87%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.00%	91.24%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.10%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	80.96%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.66%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.61%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.46%	91.07%

Plants that contains it

• Crotalaria trichotoma

Cross-Links

• PubChem: 46873457
• LOTUS: LTS0224356
• wikiData: Q105242730