[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 281edbfd-893e-4aa9-b052-57c5529bd18b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
• SMILES (Isomeric): C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C
• InChI: InChI=1S/C40H60O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h12-14,17,24,26-27,29,32-34,41H,9-11,15-16,18-23,25H2,1-8H3/b17-13-/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1
• InChI Key: MFIVAYYVKCBONU-RQWCDNQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₄
• Molecular Weight: 604.90 g/mol
• Exact Mass: 604.44916039 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 12.50

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	99.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.67%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.98%	90.24%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.54%	85.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.52%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.79%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.69%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.13%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.96%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.17%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.40%	92.62%
CHEMBL4208	P20618	Proteasome component C5	85.54%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.45%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.17%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.57%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.82%	97.14%
CHEMBL2535	P11166	Glucose transporter	83.11%	98.75%
CHEMBL3194	P02766	Transthyretin	82.68%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.64%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.50%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 100962021
• LOTUS: LTS0205415
• wikiData: Q105162720