[(2S,3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-2-yl] hexadecanoate

Details

• Internal ID: 4ea7527c-5e38-44eb-9522-0d761e3e948b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-2-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CC2C(C1C(C)C)(CCC3(C2(CC=C4C3CCC5C4(CCCC5(C)C)C)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H]2[C@@]([C@H]1C(C)C)(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
• InChI: InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-40(47)48-37-33-39-44(7,41(37)34(2)3)31-32-45(8)36-25-26-38-42(4,5)28-23-29-43(38,6)35(36)27-30-46(39,45)9/h27,34,36-39,41H,10-26,28-33H2,1-9H3/t36-,37-,38-,39+,41-,43+,44-,45+,46-/m0/s1
• InChI Key: WMPNLPCMQVREAH-MWSIIRQUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₀O₂
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.10

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	99.23%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.08%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	98.45%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.94%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.98%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.97%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	93.90%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	92.96%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.69%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.09%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.85%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.17%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	88.69%	98.03%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.27%	90.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.76%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.52%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.58%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.03%	97.29%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.78%	94.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.77%	96.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.65%	94.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.49%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.40%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.68%	97.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.34%	85.94%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.82%	99.00%
CHEMBL5028	O14672	ADAM10	80.48%	97.50%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 101712259
• LOTUS: LTS0083341
• wikiData: Q105308752