Dubioside F

Details

• Internal ID: fb7375dc-110b-4d19-ab28-71924872f9b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
• InChI: InChI=1S/C69H110O36/c1-25-51(100-57-50(90)52(30(76)23-93-57)101-56-46(86)38(78)28(74)21-92-56)45(85)49(89)58(95-25)103-54-39(79)29(75)22-94-61(54)105-63(91)69-15-14-64(2,3)16-27(69)26-8-9-35-65(4)12-11-37(66(5,24-73)34(65)10-13-67(35,6)68(26,7)17-36(69)77)99-62-55(104-60-48(88)44(84)41(81)32(19-71)97-60)53(42(82)33(20-72)98-62)102-59-47(87)43(83)40(80)31(18-70)96-59/h8,24-25,27-62,70-72,74-90H,9-23H2,1-7H3/t25-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69+/m0/s1
• InChI Key: NZYRFHKJNNSOAG-OJXHGCGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₁₁₀O₃₆
• Molecular Weight: 1515.60 g/mol
• Exact Mass: 1514.6776798 g/mol
• Topological Polar Surface Area (TPSA): 568.00 Ų
• XlogP: -5.20

Synonyms

• SCHEMBL6881551
• CHEBI:145145

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	97.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.38%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.82%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.38%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.15%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.05%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.60%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.26%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.01%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	85.15%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.26%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.89%	86.92%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.63%	89.44%
CHEMBL5028	O14672	ADAM10	82.88%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.55%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.66%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.05%	99.17%

Plants that contains it

• Thladiantha dubia

Cross-Links

• PubChem: 21629974
• LOTUS: LTS0102183
• wikiData: Q105188515