(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18S)-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]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: fc2ced9c-32ff-4ea1-9f9d-5dc8eb83f7b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18S)-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]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-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(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC89C7(CCC1(C8CC(CC1)(C)C)CO9)C)C)C)C)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[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([C@@H]6C=C[C@@]89[C@]7(CC[C@@]1([C@@H]8CC(CC1)(C)C)CO9)C)C)C)C)O)CO)O)O)O
• InChI: InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)73-41-27(21-56)71-46(40(66)37(41)63)74-42-33(59)25(2)69-47(43(42)75-45-39(65)36(62)34(60)26(20-55)70-45)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/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: FFKHYLGULXFXII-HVKHBGFNSA-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): 326.00 Ų
• XlogP: 0.30

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	98.03%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.66%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	96.01%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.65%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.42%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.33%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.84%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.17%	92.78%
CHEMBL325	Q13547	Histone deacetylase 1	84.93%	95.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.74%	91.07%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.72%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	82.71%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.49%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.02%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.04%	97.47%

Plants that contains it

• Buddleja officinalis
• Verbascum nigrum

Cross-Links

• PubChem: 162984268
• LOTUS: LTS0101801
• wikiData: Q104994494