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

Details

• Internal ID: ba692621-b1a5-4aa3-ba72-6c09d2c5e1ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-formyl-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)(C)O)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)(C)O)O)O)O)CO)O)O)O
• InChI: InChI=1S/C47H74O19/c1-21-29(51)31(53)34(56)39(62-21)65-37-24(18-48)63-38(36(58)33(37)55)61-19-25-30(52)32(54)35(57)40(64-25)66-41(59)47-15-13-42(2,60)17-23(47)22-7-8-27-43(3)11-10-28(50)44(4,20-49)26(43)9-12-46(27,6)45(22,5)14-16-47/h7,20-21,23-40,48,50-58,60H,8-19H2,1-6H3
• InChI Key: GKHRBOAUARGULE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₉
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.48243013 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: -0.90

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	99.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.36%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.49%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.45%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.24%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	89.88%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.64%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.56%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.70%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.70%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.53%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.39%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL5028	O14672	ADAM10	81.22%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.63%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.45%	100.00%

Plants that contains it

• Eleutherococcus nodiflorus
• Panax japonicus

Cross-Links

• PubChem: 73157057
• LOTUS: LTS0218747
• wikiData: Q105010002