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

Details

• Internal ID: dc6d92d5-8915-4899-bf22-6ecb491726fd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (1S,4S,5R,8R,9S,12R,13S,16S,19S)-19-methoxy-8-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-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(C=C(C)C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4OC)C)C
• SMILES (Isomeric): C[C@@H](C[C@H](C=C(C)C)OC)[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/C32H52O4/c1-20(2)18-22(34-8)19-21(3)23-12-14-30(7)24-13-15-32-25(10-11-26(33)28(32,4)5)31(24,27(35-9)36-32)17-16-29(23,30)6/h13,15,18,21-27,33H,10-12,14,16-17,19H2,1-9H3/t21-,22-,23+,24-,25-,26-,27-,29-,30+,31+,32-/m0/s1
• InChI Key: CRZHMFVUXYIFSA-GQUBHYTPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₄
• Molecular Weight: 500.80 g/mol
• Exact Mass: 500.38656014 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 7.30

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.05%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.70%	94.45%
CHEMBL3837	P07711	Cathepsin L	91.20%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	90.31%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.47%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.93%	97.31%
CHEMBL1951	P21397	Monoamine oxidase A	85.66%	91.49%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.54%	87.16%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	84.30%	90.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.16%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.87%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.53%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.30%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.03%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.97%	85.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.85%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.64%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.06%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.40%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.11%	99.17%
CHEMBL5406	Q86X55	Histone-arginine methyltransferase CARM1	80.75%	94.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.41%	98.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.33%	85.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.29%	92.88%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 90677195
• LOTUS: LTS0150699
• wikiData: Q104969018