(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

Details

• Internal ID: dab035fc-738c-46f8-9961-8507e4c07410
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
• SMILES (Canonical): CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4OC)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)O[C@H]4OC)C)C
• InChI: InChI=1S/C31H50O4/c1-20(10-9-15-26(2,3)33)21-13-16-29(7)22-14-17-31-23(11-12-24(32)27(31,4)5)30(22,25(34-8)35-31)19-18-28(21,29)6/h9,14-15,17,20-25,32-33H,10-13,16,18-19H2,1-8H3/b15-9+/t20-,21-,22+,23+,24+,25-,28-,29+,30+,31-/m1/s1
• InChI Key: LZKVXEZYUAJCDF-DPMLMZFUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.37091007 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 6.20

Synonyms

• AKOS040763361
• (19R)-5??,19-Epoxy-19-methoxycucurbita-6,23-diene-3??,25-diol
• 332950-28-4

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	98.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.95%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.72%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	93.55%	97.79%
CHEMBL2581	P07339	Cathepsin D	92.91%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.18%	92.88%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.81%	85.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.67%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.86%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.45%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.34%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.27%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.07%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.96%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.92%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.07%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.35%	97.28%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.83%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.82%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.41%	95.17%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 57330104
• LOTUS: LTS0105599
• wikiData: Q105159956