(1S,4S,5S,8R,9R,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one

Details

• Internal ID: 4098b34f-51fb-41ec-aa5d-466d6b173ec6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (1S,4S,5S,8R,9R,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
• SMILES (Canonical): CC(CC=CC(=C)C)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4=O)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2C=C[C@@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC4=O)C)C
• InChI: InChI=1S/C36H54O8/c1-20(2)9-8-10-21(3)22-13-15-34(7)24-14-16-36-25(35(24,31(41)44-36)18-17-33(22,34)6)11-12-26(32(36,4)5)43-30-29(40)28(39)27(38)23(19-37)42-30/h8-9,14,16,21-30,37-40H,1,10-13,15,17-19H2,2-7H3/b9-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,34+,35?,36+/m1/s1
• InChI Key: SRCUTJGBMBTKOT-MOXGKVJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₈
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.38186868 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 6.00

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	99.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.72%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.46%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.98%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.39%	97.28%
CHEMBL1937	Q92769	Histone deacetylase 2	84.17%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.48%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.45%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.42%	91.24%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.41%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.20%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.14%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.27%	97.14%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.08%	97.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.03%	90.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.77%	91.07%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.74%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163189356
• LOTUS: LTS0153737
• wikiData: Q105258920