Acanthamolide

Details

• Internal ID: dc5cc897-2e32-4eb9-a584-e157a42b132e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: N-[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl]-2-methylpropanamide
• SMILES (Canonical): CC1=CC2C(C(C(C(=CCC1)C=O)NC(=O)C(C)C)O)C(=C)C(=O)O2
• SMILES (Isomeric): C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)NC(=O)C(C)C)O)C(=C)C(=O)O2
• InChI: InChI=1S/C19H25NO5/c1-10(2)18(23)20-16-13(9-21)7-5-6-11(3)8-14-15(17(16)22)12(4)19(24)25-14/h7-10,14-17,22H,4-6H2,1-3H3,(H,20,23)/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1
• InChI Key: WBVFVTLURIXLLJ-VRPNJRMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₅
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.17327290 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 1.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.31%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.69%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.87%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.50%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	86.74%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.62%	99.23%
CHEMBL5028	O14672	ADAM10	84.90%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.45%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.48%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.69%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.05%	98.75%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	81.94%	81.88%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.42%	98.33%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.90%	81.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.81%	96.47%

Plants that contains it

• Acanthospermum australe
• Acanthospermum glabratum

Cross-Links

• PubChem: 118855998
• LOTUS: LTS0196950
• wikiData: Q105301077