5LV0N6K0CA

Details

• Internal ID: 979c6e0a-3c95-44fc-9340-808d2c812929
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• SMILES (Canonical): CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O
• SMILES (Isomeric): C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@]4(CO4)[C@H]5CC[C@@H](C[C@H]5O2)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)O
• InChI: InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26+,27-,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1
• InChI Key: VOTNXJVGRXZYOA-VFRDRLLTSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₂O₁₇
• Molecular Weight: 804.80 g/mol
• Exact Mass: 804.32045019 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 1.60

Synonyms

• 5LV0N6K0CA
• NSC-328426
• Phylanthoside
• 63166-73-4
• NSC 328426
• UNII-5LV0N6K0CA
• CCRIS 670
• DTXSID601031618
• .BETA.-D-GLUCOPYRANOSE, 2-O-(3-O-ACETYL-6-DEOXY-.BETA.-D-GLUCOPYRANOSYL)-6-DEOXY-, 3-ACETATE 1-((2R,2'S,3'AS,4''S,5''R,6'S,7'AR)-DECAHYDRO-5''-METHYL-4''-(((2E)-1-OXO-3-PHENYL-2-PROPEN-1-YL)OXY)DISPIRO(OXIRANE-2,3'(2'H)-BENZOFURAN-2',2''-(2H)PYRAN)-6'-CARBOXYLATE)
• beta-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran)-2',2''-(2H)pyran-6'-carboxylate), (2'S-(2'-alpha(4''R*(E),5''S*),3'-beta, 3'a-alpha,6'-alpha,7'a-alpha))-
• beta-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'alpha,7'aalpha))-

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	99.48%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	98.30%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.80%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.77%	96.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	96.74%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.61%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	96.20%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.67%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.41%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.15%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.86%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL5028	O14672	ADAM10	87.28%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.77%	91.19%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.69%	94.97%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.68%	83.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.05%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.28%	85.31%

Plants that contains it

• Phyllanthus acuminatus

Cross-Links

• PubChem: 100992284
• LOTUS: LTS0203449
• wikiData: Q104388587