Aguerin A

Details

• Internal ID: 56aea883-99fc-454f-8f7c-b9fa0b199ff2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O
• SMILES (Isomeric): CC(C)C(=O)OC1CC(=C)C2C[C@@H](C(=C)C2[C@@H]3C1C(=C)C(=O)O3)O
• InChI: InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12?,13-,14?,15?,16?,17+/m0/s1
• InChI Key: KCMNJMYYSFJSAZ-XIZJWTTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.00

Synonyms

• 68370-46-7
• DTXSID80326639
• Azuleno[4, propanoic acid deriv.
• NSC606744
• NSC-606744
• Propanoic acid, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno- [4,5-b]furan-4-yl ester,

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	91.51%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	90.53%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.18%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.39%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.63%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.26%	85.14%
CHEMBL308	P06493	Cyclin-dependent kinase 1	81.53%	91.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.44%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%

Plants that contains it

• Allagopappus canariensis
• Brachylaena huillensis
• Centaurea pabotii
• Centaurea salonitana
• Cheirolophus junonianus
• Cheirolophus sempervirens
• Cousinia canescens
• Rhodanthe maryonii
• Saussurea amurensis
• Saussurea elegans

Cross-Links

• PubChem: 354589
• LOTUS: LTS0186148
• wikiData: Q82087752