(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-2,3-dihydroxy-6-[[(1S,4S,5R,8R,9R,10S,13S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d1900ff0-e0c8-429f-b1c5-db1fc01281ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-2,3-dihydroxy-6-[[(1S,4S,5R,8R,9R,10S,13S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)O)OC4CCC5(C(C4(C)CO)CCC6(C5C=CC78C6(CCC9(C7CC(CC9)(C)C)CO8)C)C)C)CC1C(C(C(C(O1)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)O)O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6(C5C=CC78[C@]6(CC[C@@]9([C@H]7CC(CC9)(C)C)CO8)C)C)C)C[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C54H88O21/c1-24-33(58)36(61)39(64)46(69-24)74-43-28(21-56)71-47(40(65)38(43)63)73-42-25(18-26-34(59)37(62)35(60)27(20-55)70-26)45(75-44(67)41(42)66)72-32-10-11-49(4)29(50(32,5)22-57)8-12-51(6)30(49)9-13-54-31-19-48(2,3)14-16-53(31,23-68-54)17-15-52(51,54)7/h9,13,24-47,55-67H,8,10-12,14-23H2,1-7H3/t24-,25+,26-,27+,28+,29+,30?,31+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,49-,50-,51+,52-,53+,54?/m0/s1
• InChI Key: UOBSBOKXECYCJF-YITFPLMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₁
• Molecular Weight: 1073.30 g/mol
• Exact Mass: 1072.58180981 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: -0.10

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	98.97%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.60%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.43%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.48%	97.53%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.42%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.04%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.95%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.04%	86.33%
CHEMBL325	Q13547	Histone deacetylase 1	86.43%	95.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.15%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.94%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.55%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.24%	92.62%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.85%	92.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.14%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.92%	94.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.90%	97.47%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.75%	98.99%
CHEMBL1937	Q92769	Histone deacetylase 2	80.54%	94.75%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 163191823
• LOTUS: LTS0070087
• wikiData: Q105276258