2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c7ac41d0-2bb4-41b9-aff1-bd141b654fc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C
• SMILES (Isomeric): CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C
• InChI: InChI=1S/C46H74O17/c1-21(2)14-22-17-57-46-19-45(20-58-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)61-40-36(63-38-33(53)31(51)26(16-48)60-38)35(24(49)18-56-40)62-39-34(54)32(52)30(50)25(15-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3
• InChI Key: ZOFQVMPJZHCDBS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₇
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.49260089 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 2.00

Synonyms

• SCHEMBL28559229
• AKOS037514558
• 2-((3-((3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-5-hydroxy-2-((1-hydroxy-1,6b,9,9,12a-pentamethyl-2-(2-methylprop-1-en-1-yl)hexadecahydro-1H,6H-4a,6a-methanonaphtho[1,2-h]pyrano[2,3-c]isochromen-10-yl)oxy)tetrahydro-2H-pyran-4-yl)oxy)-6-(h

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
CHEMBL325	Q13547	Histone deacetylase 1	96.48%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.68%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.20%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	90.09%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.85%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.84%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.22%	97.28%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.78%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.57%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.50%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.13%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.55%	95.89%
CHEMBL3589	P55263	Adenosine kinase	84.21%	98.05%
CHEMBL3524	P56524	Histone deacetylase 4	84.13%	92.97%
CHEMBL221	P23219	Cyclooxygenase-1	82.68%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.96%	92.62%
CHEMBL237	P41145	Kappa opioid receptor	81.71%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.29%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.35%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.34%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.32%	95.36%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.25%	98.75%

Plants that contains it

• Bacopa monnieri

Cross-Links

• PubChem: 73812464
• LOTUS: LTS0084498
• wikiData: Q105380455