6-O-beta-D-glucopyranosyldammar-20(22),24-diene-3beta,6alpha,12beta-triol

Details

• Internal ID: 55e5c8c5-4263-4785-a989-ecb9ab67372e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C
• SMILES (Isomeric): CC(=CC/C=C(/C)\[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C
• InChI: InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1
• InChI Key: OZTXYFOXQFKYRP-RISAHGKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₈
• Molecular Weight: 620.90 g/mol
• Exact Mass: 620.42881887 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 5.60

Synonyms

• 6-O-beta-D-glucopyranosyldammar-20(22),24-diene-3beta,6alpha,12beta-triol
• (3beta,6alpha,12beta,20E)-3,12-dihydroxydammara-20(22),24-dien-6-yl-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	98.24%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.95%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.03%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.60%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.38%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.53%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.37%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.78%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	86.70%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.25%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.04%	95.83%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.67%	100.00%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 126612655
• LOTUS: LTS0194686
• wikiData: Q105204093