Helianthoside 1

Details

• Internal ID: fdebe89c-85c5-4645-aee6-2fb69a2046f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)CO)OC1C(C(C(CO1)O)O)O)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]([C@H](O[C@H]2O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)CO)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O
• InChI: InChI=1S/C64H104O29/c1-25-36(69)40(73)44(77)53(84-25)92-51-47(80)49(90-52-43(76)37(70)29(67)23-82-52)32(22-66)87-57(51)88-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,19-17-62(27,63)8)58(81)93-56-50(38(71)30(68)24-83-56)91-54-46(79)42(75)48(26(2)85-54)89-55-45(78)41(74)39(72)31(21-65)86-55/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,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-,61-,62+,63+,64-/m0/s1
• InChI Key: HRLBXTNYZCUPNV-LMPGLMATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₄O₂₉
• Molecular Weight: 1337.50 g/mol
• Exact Mass: 1336.66632728 g/mol
• Topological Polar Surface Area (TPSA): 452.00 Ų
• XlogP: -1.70

Synonyms

• 139051-63-1
• DTXSID801347734
• AKOS040735901

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	98.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.12%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.81%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.45%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.20%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.06%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.39%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.49%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.13%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	81.61%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.08%	86.92%
CHEMBL5028	O14672	ADAM10	80.89%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.32%	96.61%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 57509455
• LOTUS: LTS0236540
• wikiData: Q105032710