10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Details

• Internal ID: ebfaca33-9bd1-48e2-b041-9bd7b2b00037
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)O)C)CCC78C3(CC(C9(C7CC(CC9)(C)C=O)CO8)O)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)O)C)CCC78C3(CC(C9(C7CC(CC9)(C)C=O)CO8)O)C)C)C
• InChI: InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3
• InChI Key: JFAKXPCWZPQXLP-UHFFFAOYSA-N
• Popularity: 0 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): 264.00 Ų
• XlogP: 0.50

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	95.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.35%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.99%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	90.67%	95.93%
CHEMBL2581	P07339	Cathepsin D	89.72%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.01%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.24%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.77%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.64%	94.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.73%	97.28%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.06%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.49%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.15%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.82%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.67%	95.89%
CHEMBL233	P35372	Mu opioid receptor	84.26%	97.93%
CHEMBL4302	P08183	P-glycoprotein 1	84.01%	92.98%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.88%	96.21%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.00%	95.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.84%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL5028	O14672	ADAM10	80.73%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.09%	100.00%

Plants that contains it

• Androsace umbellata
• Ardisia crenata
• Myrsine pellucida
• Primula denticulata

Cross-Links

• PubChem: 14019199
• LOTUS: LTS0182988
• wikiData: Q105126559