(2S,3R,4S,5S,6R)-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,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]-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-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 5495721f-404f-46b4-8daf-6864b701f890
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-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,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]-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-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CCC7(C5CC(CC7)(C)C)CO6)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(CC[C@@]7([C@H]5CC(CC7)(C)C)CO6)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
• InChI: InChI=1S/C54H88O22/c1-24-32(59)42(75-46-40(67)37(64)41(27(21-57)72-46)74-44-38(65)35(62)33(60)25(19-55)70-44)43(76-45-39(66)36(63)34(61)26(20-56)71-45)47(69-24)73-31-10-11-49(4)28(50(31,5)22-58)8-12-51(6)29(49)9-13-54-30-18-48(2,3)14-16-53(30,23-68-54)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+/m1/s1
• InChI Key: NTRGWXRPULCWNU-CFLIWMCTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₂
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1088.57672443 g/mol
• Topological Polar Surface Area (TPSA): 346.00 Ų
• XlogP: -0.20

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	96.08%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	95.76%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.42%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.37%	86.33%
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%
CHEMBL325	Q13547	Histone deacetylase 1	85.81%	95.92%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.10%	92.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.74%	91.07%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.72%	93.04%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.76%	97.47%
CHEMBL1937	Q92769	Histone deacetylase 2	82.38%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.93%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.06%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.21%	98.95%

Plants that contains it

• Verbascum densiflorum
• Verbascum songaricum

Cross-Links

• PubChem: 10441198
• LOTUS: LTS0198628
• wikiData: Q105185606