[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 9e965bee-198b-4c51-9a74-b50f18097afa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)CO)OC8C(C(C(CO8)O)O)O)C)(C)C)COC9C(C(C(CO9)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)CO)OC8C(C(C(CO8)O)O)O)C)(C)C)COC9C(C(C(CO9)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C52H84O21/c1-23-32(56)36(60)40(64)44(69-23)72-41-37(61)35(59)28(21-68-42-38(62)33(57)26(54)19-66-42)70-45(41)73-46(65)52-16-14-47(2,3)18-25(52)24-8-9-30-48(4)12-11-31(71-43-39(63)34(58)27(55)20-67-43)49(5,22-53)29(48)10-13-51(30,7)50(24,6)15-17-52/h8,23,25-45,53-64H,9-22H2,1-7H3
• InChI Key: AWVAONKHWVCQKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₁
• Molecular Weight: 1045.20 g/mol
• Exact Mass: 1044.55050968 g/mol
• Topological Polar Surface Area (TPSA): 334.00 Ų
• XlogP: -0.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.57%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.08%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.60%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.43%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.95%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.65%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.00%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.70%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.27%	86.92%
CHEMBL2581	P07339	Cathepsin D	85.86%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.70%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL5028	O14672	ADAM10	83.91%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.79%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.87%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	80.66%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%

Plants that contains it

• Broussonetia papyrifera
• Lonicera japonica

Cross-Links

• PubChem: 163017645
• LOTUS: LTS0180753
• wikiData: Q105187443