(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aS,6bR,8aS,12aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: bdb0f2a2-cd23-41d4-ae50-3bf31303c471
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aS,6bR,8aS,12aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-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(OC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6=CC=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)C)C)C)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](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7(C6=CC=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)CO)C)C)C)C)CO)O)O)O
• InChI: InChI=1S/C54H88O21/c1-24-33(59)35(61)38(64)45(68-24)74-43-29(21-56)71-47(40(66)37(43)63)73-42-25(2)69-48(44(41(42)67)75-46-39(65)36(62)34(60)28(20-55)70-46)72-32-12-13-50(5)30(51(32,6)22-57)11-14-53(8)31(50)10-9-26-27-19-49(3,4)15-17-54(27,23-58)18-16-52(26,53)7/h9-10,24-25,27-30,32-48,55-67H,11-23H2,1-8H3/t24-,25+,27-,28+,29+,30+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1
• InChI Key: GVNIXXJEIDYJMB-JFNFZZJBSA-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	96.82%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.12%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.24%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.27%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.88%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.74%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.78%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.20%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.11%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.96%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.63%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.44%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.39%	95.50%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 163104199
• LOTUS: LTS0266706
• wikiData: Q105021446