Hookeroside A

Details

• Internal ID: 0f557e38-abe0-4ca5-bd60-3c3e31cd77da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-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(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)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]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
• InChI: InChI=1S/C64H104O30/c1-25-36(68)50(92-53-45(77)41(73)32(24-85-53)89-54-47(79)43(75)39(71)30(21-66)88-54)49(81)56(86-25)93-51-37(69)28(67)22-83-57(51)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-48(80)44(76)40(72)31(90-55)23-84-52-46(78)42(74)38(70)29(20-65)87-52/h9,25,27-57,65-81H,10-24H2,1-8H3/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-,61-,62+,63+,64-/m0/s1
• InChI Key: JDUQDAUPICIAJC-OIMZSCKJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₄O₃₀
• Molecular Weight: 1353.50 g/mol
• Exact Mass: 1352.66124190 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -2.20

Synonyms

• CHEMBL505479

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	99.26%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.38%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.27%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.19%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.14%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.05%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.32%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.21%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.11%	86.92%
CHEMBL5028	O14672	ADAM10	82.23%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	81.91%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.80%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.64%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.57%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.52%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

• Bassecoia hookeri

Cross-Links

• PubChem: 21577284
• LOTUS: LTS0138530
• wikiData: Q104399518