Pilocereine

Details

• Internal ID: a1eb154a-f8ba-4c01-a2a5-e9b01c1aa689
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 6-methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
• SMILES (Canonical): CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)OC3=C4C(N(CCC4=CC(=C3OC5=C6C(N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C
• SMILES (Isomeric): CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)OC3=C4C(N(CCC4=CC(=C3OC5=C6C(N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C
• InChI: InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3
• InChI Key: AFQDIEHIPKSXRL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₅N₃O₆
• Molecular Weight: 744.00 g/mol
• Exact Mass: 743.48733680 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 9.30

Synonyms

• Pilocercine
• 2552-47-8
• NSC21075
• CHEBI:8208
• PV5UF6M752
• 6-methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
• NSC-21075
• 1-Isobutyl-8-((1-isobutyl-8-((1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinol
• UNII-PV5UF6M752
• 1-ISOBUTYL-8-({1-ISOBUTYL-8-[(1-ISOBUTYL-6-METHOXY-2-METHYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)OXY]-6-METHOXY-2-METHYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL}OXY)-6-METHOXY-2-METHYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINOL
• 7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYL-1-(2-METHYLPROPYL)-8-((1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYL-1-(2-METHYLPROPYL)-8-((1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYL-1-(2-METHYLPROPYL)-7-ISOQUINOLINYL)OXY)-7-ISOQUINOLINYL)OXY)-
• 7-Isoquinolinol, 1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinyl]oxy]-7-isoquinolinyl]oxy]-
• NSC 21075
• PILOCEREINE [MI]
• C09609
• Neuro_000011
• CHEMBL2006650
• DTXSID90948422
• NSC90601
• NSC-90601
• AKOS024427234
• NCI60_001768
• Q27107946
• 1-isobutyl-8-[[1-isobutyl-8-[(1-isobutyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• 6-Methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihyd ro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3
• 6-Methoxy-8-{[6-methoxy-8-{[6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
• 7-Isoquinolinol, 1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinyl ]oxy]-7-isoquinolinyl]oxy]-
• 7-Isoquinolinol,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinyl]oxy]-7-isoquinolinyl]oxy]-
• 7-Isoquinolinol,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-[[1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinyl]oxy]-7-isoquinolinyl]oxy]- (VA

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.72%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	93.68%	95.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.63%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.82%	89.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.40%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.45%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.77%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.41%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.38%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.08%	93.99%
CHEMBL4208	P20618	Proteasome component C5	85.86%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.83%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.80%	89.50%
CHEMBL2535	P11166	Glucose transporter	85.45%	98.75%
CHEMBL2056	P21728	Dopamine D1 receptor	85.07%	91.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.18%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.80%	91.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.83%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.40%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.27%	90.24%

Plants that contains it

• Lophocereus schottii

Cross-Links

• PubChem: 228285
• LOTUS: LTS0107171
• wikiData: Q27107946