[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 0629ba61-0b55-4223-a324-2cf943a7e874
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4)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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4)C)C
• InChI: InChI=1S/C44H66O12/c1-25(13-12-18-39(6,7)49)30-16-19-42(11)32-17-20-44-33(43(32,24-51-44)22-21-41(30,42)10)14-15-34(40(44,8)9)56-38-37(54-29(5)48)36(53-28(4)47)35(52-27(3)46)31(55-38)23-50-26(2)45/h12,17-18,20,25,30-38,49H,13-16,19,21-24H2,1-11H3/b18-12+/t25-,30-,31-,32+,33+,34+,35-,36+,37-,38+,41-,42+,43+,44-/m1/s1
• InChI Key: AOOVSOSBQZZYPP-QUDGWMRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₆O₁₂
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.45542754 g/mol
• Topological Polar Surface Area (TPSA): 153.00 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	99.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.89%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.14%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.05%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.69%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.84%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.44%	89.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.22%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.75%	89.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.32%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.97%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.76%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	86.54%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.56%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.28%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.97%	91.07%
CHEMBL5028	O14672	ADAM10	83.62%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.26%	89.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.67%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.23%	82.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.17%	93.04%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.81%	91.03%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.69%	94.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.25%	94.33%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163003630
• LOTUS: LTS0096779
• wikiData: Q104915849