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(+/-)-6-Acetonyldihydrochelerythrine

PubChem CID: 443700

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Compound Synonyms 6-Acetonyldihydrochelerythrine, (+/-)-6-Acetonyldihydrochelerythrine, 1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one, 1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl)propan-2-one, 8-Acetonyldihydrochelerythrine, CHEMBL3810342, CHEBI:31021, [1,3]Benzodioxolo[5,6-c]phenanthridine, 2-propanone deriv., 13-(2-Oxopropyl)dihydrochelerythrine, 13-Acetonyldihydrochelerythrine, Acetonylchelerythrine, Acetonyldihydrochelerythrine, , XAA86492, 6-Acetonyl-5,6-dihydrochelerythrine, FS-9626, Q27114071, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-6-(2-oxopropyl)-, 1-(1,2-Dimethoxy-12-methyl-12,13-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-13-yl)-propan-2-one, 1-(1,2-Dimethoxy-12-methyl-12,13-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-13-yl)propan-2-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1
Np Classifier Class Isoquinoline alkaloids
Deep Smiles COccOC))ccc-ccNCc%106)CC=O)C))))C))cccOCOc5cc9cc%13
Heavy Atom Count 30.0
Classyfire Class Benzophenanthridine alkaloids
Scaffold Graph Node Level C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21
Classyfire Subclass Dihydrobenzophenanthridine alkaloids
Isotope Atom Count 0.0
Molecular Complexity 643.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C24H23NO5
Scaffold Graph Node Bond Level c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3
Prediction Swissadme 1.0
Inchi Key VGTQLFWIJIABSU-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2916666666666667
Logs -6.445
Rotatable Bond Count 4.0
Logd 3.66
Synonyms 8-acetonyldihydrochelerythrine
Esol Class Moderately soluble
Functional Groups CC(C)=O, c1cOCO1, cN(C)C, cOC
Compound Name (+/-)-6-Acetonyldihydrochelerythrine
Prediction Hob Swissadme 1.0
Exact Mass 405.158
Formal Charge 0.0
Monoisotopic Mass 405.158
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 405.4
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 -4.966656666666667
Inchi InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3
Smiles CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

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