(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

Details

• Internal ID: 0086002e-a4fc-41bd-aa28-f21b15cafb1b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
• SMILES (Canonical): CCOC12CCC3(CO1)C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5C(C(CC6OC(=O)C(=CC)C)C)C)C(=O)O)C)C
• SMILES (Isomeric): CCO[C@@]12CC[C@@]3(CO1)[C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5[C@H]([C@@H](C[C@H]6OC(=O)/C(=C\C)/C)C)C)C(=O)O)C)C
• InChI: InChI=1S/C37H56O6/c1-10-22(3)30(38)43-28-20-23(4)24(5)29-25-12-13-27-34(9,33(25,8)16-18-36(28,29)31(39)40)15-14-26-32(6,7)37(41-11-2)19-17-35(26,27)21-42-37/h10,12,23-24,26-29H,11,13-21H2,1-9H3,(H,39,40)/b22-10-/t23-,24+,26+,27+,28-,29+,33-,34-,35-,36-,37+/m1/s1
• InChI Key: PYAIEKYBXOLIIX-GVDPBLPGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆O₆
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.40768950 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 7.90

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	97.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.24%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.97%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.56%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.58%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.69%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.32%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.20%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.71%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.75%	89.00%
CHEMBL233	P35372	Mu opioid receptor	83.63%	97.93%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.55%	80.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.44%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.27%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.07%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.67%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.04%	97.21%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.38%	91.65%
CHEMBL5028	O14672	ADAM10	80.22%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Lantana camara

Cross-Links

• PubChem: 162874240
• LOTUS: LTS0075713
• wikiData: Q104667742