10-[3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid

Details

• Internal ID: 3876e065-f08c-4029-a58d-44d13a6854ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid
• SMILES (Canonical): CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C
• SMILES (Isomeric): CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C
• InChI: InChI=1S/C40H54O6/c1-35(2)30-13-11-27-26(15-18-40(7)31-24-37(4,34(43)44)20-19-36(31,3)21-22-39(27,40)6)38(30,5)17-16-32(35)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-12,14-15,23,30-32,41H,13,16-22,24H2,1-8H3,(H,43,44)
• InChI Key: MKXOPSSUNSEZJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄O₆
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.39203944 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 9.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.56%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.32%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.23%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.46%	99.15%
CHEMBL3194	P02766	Transthyretin	88.03%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.01%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.02%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.67%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.41%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.15%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.80%	95.50%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.46%	94.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.68%	91.07%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	81.79%	83.65%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.58%	97.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.26%	91.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.26%	91.79%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.77%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.38%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.00%	90.24%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162941547
• LOTUS: LTS0027655
• wikiData: Q105166300