Taraxasterol palmitate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	dfd3779f-8521-4094-b644-3367e5ea73d4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) hexadecanoate
SMILES (Canonical)	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C)C
SMILES (Isomeric)	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C)C
InChI	InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3
InChI Key	DXQGVZZURAURRK-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₆H₈₀O₂
Molecular Weight	665.10 g/mol
Exact Mass	664.61583179 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	17.00

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.25%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.63%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.20%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.01%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	91.96%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	91.82%	92.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.75%	82.69%
CHEMBL299	P17252	Protein kinase C alpha	91.56%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.42%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.07%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.00%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.62%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.54%	82.50%
CHEMBL221	P23219	Cyclooxygenase-1	87.41%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.21%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.24%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.49%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.41%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.00%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.84%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.73%	96.61%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.62%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.17%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.64%	97.29%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.04%	96.25%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.50%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.38%	91.24%
CHEMBL233	P35372	Mu opioid receptor	80.28%	97.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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