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

Details

• Internal ID: eac07a34-be9d-4239-aea0-4dd66ba838cb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
• 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)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)C)C
• InChI: InChI=1S/C36H56O7/c1-21(2)9-8-10-22(3)23-13-15-34(7)25-14-16-36-26(35(25,20-41-36)18-17-33(23,34)6)11-12-27(32(36,4)5)43-31-30(40)29(39)28(38)24(19-37)42-31/h8-9,14,16,22-31,37-40H,1,10-13,15,17-20H2,2-7H3/b9-8+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,33-,34+,35?,36+/m1/s1
• InChI Key: QFMGCFIFVIVJLB-MEVATMRBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₇
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.40260412 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 6.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.64%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.49%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	93.89%	97.47%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.68%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.27%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.96%	91.03%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.32%	97.28%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.08%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.92%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.02%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.71%	91.49%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	85.66%	97.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.63%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.52%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.47%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.11%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.07%	96.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.87%	89.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.58%	92.86%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	83.25%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.21%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.62%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.49%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.38%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.13%	95.83%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.11%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.90%	98.75%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163185694
• LOTUS: LTS0269474
• wikiData: Q105219653