Oleanan-29-al,28-epoxy-3-[(O-beta-D-glucopyranosyl-(1.fwdarw.3)-O-[beta-D-xylopyranosyl-(1.fwdarw.2)]-O-beta-D-glucopyranosyl-(1.fwdarw.4)-O-[beta-D-glucopyranosyl-(1.fwdarw.2)]-alpha-L-arabinopyranosyl)oxy]-16-hydroxy-, (3beta,16alpha,20beta)-

Details

• Internal ID: 363f83e4-dac0-4640-a5a8-e0d6155ddb72
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-hydroxy-10-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
• InChI: InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3
• InChI Key: JPEQATLMKATGAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₇
• Molecular Weight: 1223.30 g/mol
• Exact Mass: 1222.59824772 g/mol
• Topological Polar Surface Area (TPSA): 422.00 Ų
• XlogP: -2.70

Synonyms

• NSC104795
• NSC-104795
• Oleanan-29-al,28-epoxy-3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.3)-O-[.beta.-D-xylopyranosyl-(1.fwdarw.2)]-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-O-[.beta.-D-glucopyranosyl-(1.fwdarw.2)]-.alpha.-L-arabinopyranosyl)oxy]-16-hydroxy-, (3.beta.,16.alpha.,20.beta.)-

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	95.36%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	94.12%	91.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.83%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.90%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.19%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.15%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.64%	95.50%
CHEMBL233	P35372	Mu opioid receptor	86.60%	97.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.05%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.86%	96.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.58%	97.28%
CHEMBL4302	P08183	P-glycoprotein 1	85.36%	92.98%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.83%	96.77%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.68%	91.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.32%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.74%	92.88%
CHEMBL5255	O00206	Toll-like receptor 4	82.00%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.91%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.82%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.39%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	80.02%	95.38%

Plants that contains it

• Cyclamen purpurascens

Cross-Links

• PubChem: 418710
• LOTUS: LTS0031652
• wikiData: Q105132683