7-Methoxypaxilline

Details

• Internal ID: 29fd6681-7a41-4166-ac77-10d8654fc8d9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
• SMILES (Canonical): CC12CCC3(C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O)OC
• SMILES (Isomeric): C[C@]12CC[C@]3(C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O)OC
• InChI: InChI=1S/C28H35NO5/c1-24(2,31)23-20(30)15-21-27(32)11-10-16-14-18-17-8-6-7-9-19(17)29-22(18)26(16,4)25(27,3)12-13-28(21,33-5)34-23/h6-9,15-16,23,29,31-32H,10-14H2,1-5H3/t16-,23-,25+,26+,27+,28-/m0/s1
• InChI Key: BTLNUERHGGHXJF-OHPGCOBXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₅
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25152322 g/mol
• Topological Polar Surface Area (TPSA): 91.80 Ų
• XlogP: 3.20

Synonyms

• CHEMBL4529485

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	99.47%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.76%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.74%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	96.51%	94.23%
CHEMBL1951	P21397	Monoamine oxidase A	94.85%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.09%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.48%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	93.26%	94.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.97%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.68%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.60%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.07%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.97%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.04%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.94%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.41%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.62%	88.56%
CHEMBL2535	P11166	Glucose transporter	86.28%	98.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.01%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	85.61%	97.05%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.45%	85.94%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.11%	95.71%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.60%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.81%	90.08%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.49%	95.56%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.32%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.66%	100.00%
CHEMBL5028	O14672	ADAM10	80.53%	97.50%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 145721023
• LOTUS: LTS0129068
• wikiData: Q105159667