excisusin E

Details

• Internal ID: e7eec379-fe33-475d-afe1-69c754090cc5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1R,4S,5R,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-6,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(C2CCC34CC(CC(C3C2(CCC1=O)C)O)C(=C)C4=O)C
• SMILES (Isomeric): CC(=O)OC[C@]1([C@H]2CC[C@@]34C[C@@H](C[C@@H]([C@H]3[C@@]2(CCC1=O)C)O)C(=C)C4=O)C
• InChI: InChI=1S/C22H30O5/c1-12-14-9-15(24)18-20(3)7-6-17(25)21(4,11-27-13(2)23)16(20)5-8-22(18,10-14)19(12)26/h14-16,18,24H,1,5-11H2,2-4H3/t14-,15+,16+,18+,20-,21+,22-/m1/s1
• InChI Key: HUQHJDCFQIVPAM-DLIGVDNUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.20932405 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.10

Synonyms

• CHEMBL376605

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.96%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.07%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.45%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.65%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	85.35%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.90%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.02%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	83.92%	94.75%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.62%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.28%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.90%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.88%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	81.79%	97.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.75%	92.62%
CHEMBL259	P32245	Melanocortin receptor 4	80.74%	95.38%
CHEMBL5028	O14672	ADAM10	80.10%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.01%	91.24%

Plants that contains it

• Isodon excisus

Cross-Links

• PubChem: 16215672
• LOTUS: LTS0258361
• wikiData: Q105033972