[8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] octadecanoate

Details

• Internal ID: 527427cc-084e-4c9c-a119-d2e96d62dc09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)CO)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)CO)C)C
• InChI: InChI=1S/C48H84O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(51)52-41-29-31-45(5)38(44(41,3)4)28-32-47(7)39(45)26-25-37-43-35(2)36(34-49)27-30-46(43,6)40(50)33-48(37,47)8/h27,35,37-41,43,49-50H,9-26,28-34H2,1-8H3
• InChI Key: RDHNHVQZBYOYBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₄O₄
• Molecular Weight: 725.20 g/mol
• Exact Mass: 724.63696116 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 15.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.30%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.51%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.15%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.60%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	92.34%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.73%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.52%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.33%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.63%	96.61%
CHEMBL1871	P10275	Androgen Receptor	89.56%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.23%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.38%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.37%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.74%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.05%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.83%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.54%	92.94%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.03%	82.50%
CHEMBL5028	O14672	ADAM10	81.72%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.56%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.37%	92.62%

Plants that contains it

• Arnica lonchophylla

Cross-Links

• PubChem: 163021535
• LOTUS: LTS0139247
• wikiData: Q105234224