(+/-)-6-Acetonyldihydrosanguinarine
PubChem CID: 181538
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| Compound Synonyms | 6-Acetonyldihydrosanguinarine, 37687-34-6, 8-Acetonyldihydrosanguinarine, (+/-)-6-Acetonyldihydrosanguinarine, 6-Acetonyl-5,6-dihydrosanguinarine, xi-8-Acetonyldihydrosanguinarine, 1-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one, (S)-(+)-6-Acetonyldihydrosanguinarine, 6-Acetonyl-5,6-dihydrosanguinarine, CHEBI:31022, DTXSID201307625, HY-N2696, MBA68734, (+/-)-8-Acetonyldihydrosanguinarine, NSC129231, AKOS032948740, FS-9844, NSC 129231, NSC-129231, DA-49907, CS-0023146, Q27114072, [1,6-c]-1,3-dioxolo[4,5-i]phenanthridine, 13,14-dihydro-13-methyl-14-(2-oxopropyl)-, 1-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one, 1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(2).0(1)?,(2)(1)]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}propan-2-one, 1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1,3,8,10,12,14(22),15,17(21)-octaen-23-yl}propan-2-one, 2-Propanone,14-dihydro-13-methyl[1,3]benzo- dioxolo[5,6-c]-1,3-dioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-14-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 | C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CC=O)CCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Description | Alkaloid from Papaver somniferum (opium poppy) |
| Scaffold Graph Node Level | C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 |
| Classyfire Subclass | Dihydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one |
| Prediction Hob | 1.0 |
| Class | Benzophenanthridine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.8 |
| Superclass | Alkaloids and derivatives |
| Subclass | Dihydrobenzophenanthridine alkaloids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H19NO5 |
| Scaffold Graph Node Bond Level | c1cc2c(c3c1OCO3)CNc1c-2ccc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ONEHMWWDDDSJBB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.47 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 4.213 |
| Synonyms | 6-Acetonyl-5,6-dihydrosanguinarine, (+/-)-8-acetonyldihydrosanguinarine, 6-acetonyl dihydrosanguinarine, 6-acetonyl-dihydrosanguinarine, 6-acetonyldihydrosanguinarine, 8-acetonyl-dihydrosanguinarine, 8-acetonyldihydrosanguinarine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, c1cOCO1, cN(C)C |
| Compound Name | (+/-)-6-Acetonyldihydrosanguinarine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.4 |
| 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 | -4.930899262068967 |
| Inchi | InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3 |
| Smiles | CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dihydrobenzophenanthridine alkaloids |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788172363130