[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4R,6R)-6-[(3S,7S,8S,9R,10S,13R,14S,17R)-3,7-diacetyloxy-9-formyl-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxohept-1-en-4-yl]oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 762ac925-bf04-4326-9a2d-13041f0c67c0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4R,6R)-6-[(3S,7S,8S,9R,10S,13R,14S,17R)-3,7-diacetyloxy-9-formyl-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxohept-1-en-4-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(CC(C(=O)C(=C)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)OC(=O)C)OC(=O)C)C=O)C)C
• SMILES (Isomeric): C[C@H](C[C@H](C(=O)C(=C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3[C@H](C=C5[C@@H]4CC[C@@H](C5(C)C)OC(=O)C)OC(=O)C)C=O)C)C
• InChI: InChI=1S/C48H68O16/c1-24(2)39(56)35(63-44-42(62-31(9)55)41(61-30(8)54)40(60-29(7)53)37(64-44)22-57-26(4)50)20-25(3)32-16-17-47(13)43-36(58-27(5)51)21-34-33(48(43,23-49)19-18-46(32,47)12)14-15-38(45(34,10)11)59-28(6)52/h21,23,25,32-33,35-38,40-44H,1,14-20,22H2,2-13H3/t25-,32-,33+,35-,36+,37-,38+,40-,41+,42-,43+,44-,46-,47+,48-/m1/s1
• InChI Key: VGWRISXHEOSJIZ-MXELFYQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₈O₁₆
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.45073608 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 5.80

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	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.37%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL268	P43235	Cathepsin K	87.07%	96.85%
CHEMBL340	P08684	Cytochrome P450 3A4	86.98%	91.19%
CHEMBL4208	P20618	Proteasome component C5	86.97%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.41%	92.62%
CHEMBL5028	O14672	ADAM10	86.25%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.05%	91.49%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.34%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.66%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.35%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.85%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.83%	93.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.49%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.06%	94.33%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163195330
• LOTUS: LTS0102866
• wikiData: Q105286154