Adonifoline

Details

• Internal ID: b7886559-4026-4279-805a-1bffcd934f21
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.14,8.08,10.017,20]henicos-14-ene-3,11-dione
• SMILES (Canonical): CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5C4C(CC5)OC2=O)C)O
• SMILES (Isomeric): CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O
• InChI: InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1
• InChI Key: MYOFCWPLRKBPJD-AQYQBICXSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₇
• Molecular Weight: 365.40 g/mol
• Exact Mass: 365.14745207 g/mol
• Topological Polar Surface Area (TPSA): 97.80 Ų
• XlogP: -1.00

Synonyms

• 115712-88-4
• (1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.14,8.08,10.017,20]henicos-14-ene-3,11-dione
• AKOS040760047

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.40%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.56%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.01%	82.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.79%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.44%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.84%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.45%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.75%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.45%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.98%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.40%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.95%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.80%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.69%	93.04%
CHEMBL1871	P10275	Androgen Receptor	80.73%	96.43%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.15%	93.00%

Plants that contains it

• Jacobaea adonidifolia
• Senecio scandens

Cross-Links

• PubChem: 15736564
• NPASS: NPC132976
• LOTUS: LTS0212639
• wikiData: Q105175062