(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-11-carboxy-10-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 7a68d8e5-c7dc-4c82-8a26-c88b8c6b690f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-11-carboxy-10-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5=CC=C7C6(CCC8(C7CC(C(C8)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=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]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6(C5=CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@@H](C8)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C48H72O20/c1-19-26(50)27(51)32(56)39(63-19)67-36-31(55)29(53)34(38(59)60)66-41(36)68-35-30(54)28(52)33(37(57)58)65-40(35)64-25-12-13-45(5)22(43(25,2)3)11-14-48(8)23(45)10-9-20-21-17-46(6,42(61)62)24(49)18-44(21,4)15-16-47(20,48)7/h9-10,19,21-22,24-36,39-41,49-56H,11-18H2,1-8H3,(H,57,58)(H,59,60)(H,61,62)/t19-,21-,22-,24+,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44-,45-,46-,47+,48+/m0/s1
• InChI Key: ZHNIGUMWOWDNQD-GXKLPGIPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₂₀
• Molecular Weight: 969.10 g/mol
• Exact Mass: 968.46169468 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 2.80

Synonyms

There are no found synonyms.

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
CHEMBL221	P23219	Cyclooxygenase-1	96.45%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.93%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.02%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	86.07%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.36%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.02%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.55%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.08%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.40%	99.17%

Plants that contains it

• Glycyrrhiza yunnanensis

Cross-Links

• PubChem: 101664417
• LOTUS: LTS0085282
• wikiData: Q105375867