5,7,17,19-Tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene
PubChem CID: 12303911
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| Compound Synonyms | CHEMBL3331117, SCHEMBL12329392 |
|---|---|
| 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 | C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | COccO5)cccc6)CCNC6=Ccccccc6C%10))OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H15NO4 |
| Scaffold Graph Node Bond Level | C1=C2c3cc4c(cc3CCN2Cc2c1ccc1c2OCO1)OCO4 |
| Inchi Key | FYTDXOGJMXIITH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydrocoptisine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC=C(c)N(C)C |
| Compound Name | 5,7,17,19-Tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene |
| Exact Mass | 321.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 321.3 |
| 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/C19H15NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-7H,3-4,8-10H2 |
| Smiles | C1CN2CC3=C(C=CC4=C3OCO4)C=C2C5=CC6=C(C=C51)OCO6 |
| 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 Argemone Mexicana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20013474 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172362300