Kuguacin E

Details

• Internal ID: f1ee1090-8458-48c0-9e07-ce53e2b98a98
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-3-one
• SMILES (Canonical): CC(CC(=O)C)C1CCC2(C1(CCC34C2C(=O)CC5(C3CCC(C5(C)C)O)OC4)C)C
• SMILES (Isomeric): C[C@H](CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C(=O)C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)C
• InChI: InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16-,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1
• InChI Key: FGMDCYOFHYPQLK-BDLUGEFISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₄
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.30830982 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.20

Synonyms

• CHEMBL3264666
• DTXSID001047952
• 1009344-06-2

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	97.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.37%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.87%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.29%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.78%	96.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.98%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.71%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.65%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.49%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.37%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.54%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	81.81%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.98%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.95%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 24814301
• LOTUS: LTS0190931
• wikiData: Q104994966