Acetonylchelerythrine

PubChem CID: 185516

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Compound Synonyms	Acetonylchelerythrine, 22864-92-2, 6-Acetonyldihydrochelerythrine, Chelerythrine acetonate, 2-Propanone,1-[(13S)-12,13-dihydro-1,2-dimethoxy-12-methyl[1,3]dioxolo[4,5]benzo[1,2-c]phenanthridin-13-yl]-, 1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]propan-2-one, Acetonyldihydrochelerythrine, 13-Acetonyldihydrochelerythrine, 13-(2-Oxopropyl)dihydrochelerythrine, CHEMBL250267, DTXSID60177404, [1,3]Benzodioxolo[5,6-c]phenanthridine, 2-propanone deriv., 13-(2-Oxopropyl)dihydrochelerythrine, 13-Acetonyldihydrochelerythrine, Acetonylchelerythrine, Acetonyldihydrochelerythrine, , AKOS040761194, CS-0023145, Chelerythrine, 13.beta.-acetonyl-12,13-dihydro-, 1-[(20S)-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl]propan-2-one, 2-Propanone, 1-((13S)-12,13-dihydro-1,2-dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-13-yl)-
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-ccN[C@H]c%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	1.0
Uniprot Id	n.a.
Iupac Name	1-[(13S)-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-SFHVURJKSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.2916666666666667
Logs	-6.571
Rotatable Bond Count	4.0
Logd	3.544
Synonyms	(+/-)-6-acetonyldihydrochelerythrine, +/--6-acetonyldihydrochelerythrine
Esol Class	Moderately soluble
Functional Groups	CC(C)=O, c1cOCO1, cN(C)C, cOC
Compound Name	Acetonylchelerythrine
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/t18-/m0/s1
Smiles	CC(=O)C[C@H]1C2=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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Acetonylchelerythrine

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Phytochemical Properties

Associated Connections 81

Plant Connections 81