(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12S,12aS,14aR,14bR)-8,11-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-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: 428a033b-3db3-4c69-b9d9-39857f855a1a
• 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,8S,8aS,11S,12S,12aS,14aR,14bR)-8,11-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-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(CC(C2(CCC1(C)O)C)O)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(C[C@@H]([C@]2(CC[C@]1(C)O)C)O)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/c1-19-26-20-9-10-23-32(4)13-12-25(44-30-29(41)28(40)27(39)21(18-37)43-30)31(2,3)22(32)11-14-34(23,6)35(20,7)17-24(38)33(26,5)15-16-36(19,8)42/h19-30,37-42H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,32-,33+,34+,35+,36-/m0/s1
• InChI Key: HJFTZJSCUVJHJM-KOMCGSHESA-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: 5.40

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	97.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.23%	97.25%
CHEMBL204	P00734	Thrombin	94.23%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	93.38%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.70%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.74%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.61%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.87%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.93%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.46%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.19%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.15%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.75%	91.24%
CHEMBL3589	P55263	Adenosine kinase	84.73%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.67%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.64%	92.86%
CHEMBL237	P41145	Kappa opioid receptor	83.99%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	83.30%	97.79%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.38%	95.36%
CHEMBL1871	P10275	Androgen Receptor	82.30%	96.43%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.85%	99.17%
CHEMBL4302	P08183	P-glycoprotein 1	80.97%	92.98%
CHEMBL259	P32245	Melanocortin receptor 4	80.09%	95.38%

Plants that contains it

• Eclipta prostrata
• Senna spectabilis

Cross-Links

• PubChem: 102446071
• LOTUS: LTS0093576
• wikiData: Q105377360