Oxopurpureine
PubChem CID: 284998
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| Compound Synonyms | OXOPURPUREINE, 32845-27-5, MLS000574936, NSC 141544, NSC-141544, 4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one, SMR000156318, 1,2,3,9,10-pentamethoxy-7h-dibenzo[de,g]quinolin-7-one, HMS2220I24, QMU2D8YT5P, CHEMBL456295, cid_284998, BDBM52490, DTXSID00301165, CHEBI:188967, NSC141544, 1,2,3,9,10-Pentamethoxyoxoaporphine, 7H-Dibenzo[de,g]quinolin-7-one, 1,2,3,9,10-pentamethoxy-, 1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one, 9CI, 4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccc-ccOC))cOC))ccc6cC=O)c%10cc%14OC))))))ncc6))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from the stems and leaves of Annona purpurea (soncoya). Oxopurpureine is found in beverages and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2C2CCCC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P02545, P42858, Q03164, Q16637, P04618, P25779, P10636, Q9XUB2, O97447, P28482, P15428, Q13315, G5EF15, O75164, Q2TB90, Q17339, Q96KQ7, Q9UIF8, Q96QE3, Q9UNA4, P39748, O75874, O75496, Q99700, Q9NUW8, Q9NR56, P27695 |
| Iupac Name | 4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT483, NPT1197, NPT1038, NPT93, NPT51, NPT282, NPT151, NPT524, NPT4034 |
| Xlogp | 3.4 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H19NO6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2cccc3ccnc1c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZTLZBDEFBJZQG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -5.055 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.727 |
| Synonyms | 1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one, 9CI, 1,2,3,9,10-Pentamethoxyoxoaporphine, 1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one, 9ci, Oxopurpureine, oxopurpureine |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cOC, cnc |
| Compound Name | Oxopurpureine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 381.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 381.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.458337942857143 |
| Inchi | InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phoebe Cinnamomifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all