[(3S,4aR,6aR,6aR,6bR,8S,8aS,9S,12S,12aR,14aR,14bR)-8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] dodecanoate

Details

• Internal ID: ca785ac1-1d21-4461-8955-afd847abc88d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6aR,6bR,8S,8aS,9S,12S,12aR,14aR,14bR)-8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CC(C5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)O)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C[C@@H]([C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)O)C)C)C
• InChI: InChI=1S/C42H72O4/c1-10-11-12-13-14-15-16-17-18-19-36(45)46-35-23-24-39(6)31(38(35,4)5)22-25-40(7)32(39)21-20-30-37-29(3)28(2)26-33(43)42(37,9)34(44)27-41(30,40)8/h26,29-35,37,43-44H,10-25,27H2,1-9H3/t29-,30-,31+,32-,33+,34+,35+,37-,39+,40-,41-,42-/m1/s1
• InChI Key: IUYYHGPKHITFHN-DWZRLHSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₄
• Molecular Weight: 641.00 g/mol
• Exact Mass: 640.54306077 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 12.20

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	98.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.61%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	93.40%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.35%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.29%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.66%	100.00%
CHEMBL1871	P10275	Androgen Receptor	88.48%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	88.45%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.42%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.12%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.27%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	84.96%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	84.62%	98.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.49%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.27%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	84.25%	92.98%
CHEMBL5028	O14672	ADAM10	83.25%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.12%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.29%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.19%	95.50%

Plants that contains it

• Arnica lonchophylla

Cross-Links

• PubChem: 162845532
• LOTUS: LTS0188399
• wikiData: Q105120928