Bulgaramine
PubChem CID: 178829
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bulgaramine, 96681-78-6, DTXSID40242386, 15,16-dimethoxy-21-methyl-4,6-dioxa-21-azapentacyclo[10.9.0.02,10.03,7.013,18]henicosa-1(12),2(10),3(7),8,13,15,17-heptaene, 15,16-dimethoxy-21-methyl-4,6-dioxa-21-azapentacyclo(10.9.0.02,10.03,7.013,18)henicosa-1(12),2(10),3(7),8,13,15,17-heptaene, DTXCID40164877 |
|---|---|
| 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 | C1CCC2C(C1)CCCC1C2CC2CCC3CCCC3C21 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccccc6OC))))CCNC=C7Ccc5cOCOc5cc9))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indenes and isoindenes |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC1C2CC2CCC3OCOC3C21 |
| Classyfire Subclass | Indenoazepines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15,16-dimethoxy-21-methyl-4,6-dioxa-21-azapentacyclo[10.9.0.02,10.03,7.013,18]henicosa-1(12),2(10),3(7),8,13,15,17-heptaene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC1=C2Cc2ccc3c(c21)OCO3 |
| Inchi Key | ZAUHTLRQGBUIOI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | bulgaramine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=C(c)N(C)C, cOC |
| Compound Name | Bulgaramine |
| Exact Mass | 351.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H21NO4/c1-22-7-6-12-9-17(23-2)18(24-3)10-14(12)15-8-13-4-5-16-21(26-11-25-16)19(13)20(15)22/h4-5,9-10H,6-8,11H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C3=C1C4=C(C3)C=CC5=C4OCO5)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:ISBN:9788172362300