hederagenin-3-O-beta-D-glucopyranoside

Details

• Internal ID: 5394b852-e5f0-4ac0-a261-b8a020d0003e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1
• InChI Key: CCDRPBGPIXPGRW-DLQTVUGOSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₉
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.40808342 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 4.70

Synonyms

• hederagenin-3-O-beta-D-glucopyranoside

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	94.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.05%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.35%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.90%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.22%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.91%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.98%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.18%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.48%	95.50%

Plants that contains it

• Caryocar glabrum
• Caryocar villosum
• Dolichos kilimandscharicus
• Fatsia japonica
• Hedera colchica
• Hedera helix
• Hedera nepalensis
• Hedera taurica
• Luffa aegyptiaca
• Medicago hybrida
• Stauntonia hexaphylla
• Swartzia schomburgkii

Cross-Links

• PubChem: 13518139
• LOTUS: LTS0125094
• wikiData: Q104402787