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Stylopine

PubChem CID: 440583

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Compound Synonyms (S)-Stylopine, Stylopine, 84-39-9, (-)-Tetrahydrocoptisine, l-Tetrahydrocoptisine, CHEBI:18285, (12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline, (1S)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene, 2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbine, STYLOPINE, (+/-)-(P), NSC-110382, 6,7,12b,13e-Tetrahydro-4H-bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine, (12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-(1,3)dioxolo(4,5-g)(1,3)dioxolo(4',5':7,8)isoquino(3,2-a)isoquinoline, stylopine, (S)-isomer, 2,3:9,10-BIS(METHYLENEDIOXY)-(-)-TETRAHYDROBERBERINE, CHEMBL1922602, SCHEMBL18891073, HY-N0924B, 4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13-tetrahydro-, (S)-, DTXSID001004259, 4H-BIS(1,3)BENZODIOXOLO(5,6-A:4',5'-G)QUINOLIZINE, 6,7,12B,13-TETRAHYDRO-, (12BS)-, (-)-Stylopine (Tetrahydrocoptisine), DA-78066, FS137984, CS-0083712, NS00094097, C05175, Q27102969, 13Aalpha-BERBINE, 2,3:9,10-BIS(METHYLENEDIOXY)-, (12bS)-6,7,12b,13-Tetrahydro-4H-bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6, 7, 12b, 13e-tetrahydro-4H-bis (1, 3)benzodioxolo(5, 6-a:4', 5'-g) quinolizine, 6, 7, 12b, 13e-tetrahydro-4H-bis [1, 3]benzodioxolo[5, 6-a:4' , 5' -g] quinolizine, 6,7,12b,13-Tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinoline
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1
Np Classifier Class Isoquinoline alkaloids, Protoberberine alkaloids
Deep Smiles COccO5)cccc6)CCN[C@H]6Ccccccc6C%10))OCO5
Heavy Atom Count 24.0
Classyfire Class Protoberberine alkaloids and derivatives
Scaffold Graph Node Level C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1
Isotope Atom Count 0.0
Molecular Complexity 502.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (1S)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C19H17NO4
Scaffold Graph Node Bond Level c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2
Prediction Swissadme 0.0
Inchi Key UXYJCYXWJGAKQY-HNNXBMFYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -3.216
Rotatable Bond Count 0.0
Logd 2.778
Synonyms (-) stylopine, (-)-stylopine, l-tetrahydrocoptisine, stylopine, tetrahydrocoptisine
Esol Class Moderately soluble
Functional Groups CN(C)C, c1cOCO1
Compound Name Stylopine
Prediction Hob Swissadme 0.0
Exact Mass 323.116
Formal Charge 0.0
Monoisotopic Mass 323.116
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 323.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.092157600000001
Inchi InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1
Smiles C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Nring 6.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

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