[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl] 3',4',5',10,11,17',18',19'-octahydroxy-2,2,6a,6b,12a-pentamethyl-8',14'-dioxospiro[1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-9,11'-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene]-4a-carboxylate

Details

• Internal ID: 2aeafdcb-ffd7-4abb-82b2-0038bb602877
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl] 3',4',5',10,11,17',18',19'-octahydroxy-2,2,6a,6b,12a-pentamethyl-8',14'-dioxospiro[1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-9,11'-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene]-4a-carboxylate
• InChI: InChI=1S/C57H68O23/c1-52(2)10-12-56(51(75)80-50-44(70)45(41(67)33(20-58)78-50)79-47(72)23-14-28(59)38(64)29(60)15-23)13-11-54(4)26(27(56)18-52)6-7-34-53(3)19-32(63)46(71)57(35(53)8-9-55(34,54)5)21-76-48(73)24-16-30(61)39(65)42(68)36(24)37-25(49(74)77-22-57)17-31(62)40(66)43(37)69/h6,14-17,27,32-35,41,44-46,50,58-71H,7-13,18-22H2,1-5H3
• InChI Key: GPAPRZPSOQVTFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₆₈O₂₃
• Molecular Weight: 1121.10 g/mol
• Exact Mass: 1120.41513841 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: 5.50

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	99.91%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.64%	95.17%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.68%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.56%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.98%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.75%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.70%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.64%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.29%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.21%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.15%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.13%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.38%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.33%	92.50%
CHEMBL4302	P08183	P-glycoprotein 1	85.64%	92.98%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.25%	83.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.88%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.03%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.85%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	80.45%	91.19%

Plants that contains it

• Castanopsis cuspidata

Cross-Links

• PubChem: 14106015
• LOTUS: LTS0083999
• wikiData: Q105014745