(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8aR,11S,12S,12aS,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: cc44ebf2-e24c-4058-8b57-fadad8f05e03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8aR,11S,12S,12aS,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C)O)CO)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@]1(C)O)CO)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
• InChI: InChI=1S/C36H62O8/c1-20-26-21-8-9-24-32(4)12-11-25(44-30-29(41)28(40)27(39)22(18-37)43-30)31(2,3)23(32)10-13-34(24,6)33(21,5)14-16-36(26,19-38)17-15-35(20,7)42/h20-30,37-42H,8-19H2,1-7H3/t20-,21+,22+,23-,24+,25-,26+,27+,28-,29+,30-,32-,33+,34+,35-,36-/m0/s1
• InChI Key: GYAKKQMOODEHPL-WUXCJZQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₈
• Molecular Weight: 622.90 g/mol
• Exact Mass: 622.44446893 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 5.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.67%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.97%	96.61%
CHEMBL204	P00734	Thrombin	90.33%	96.01%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.65%	92.94%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.58%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.32%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	88.23%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.00%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.89%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.65%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	85.31%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.66%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	83.18%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.11%	91.24%
CHEMBL2581	P07339	Cathepsin D	82.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.23%	86.33%
CHEMBL3589	P55263	Adenosine kinase	81.98%	98.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.89%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	81.19%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.12%	95.83%
CHEMBL233	P35372	Mu opioid receptor	80.97%	97.93%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.92%	95.36%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 102446072
• LOTUS: LTS0276154
• wikiData: Q105023489