17-Hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one
PubChem CID: 11792226
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccC=O)cncccc6c-c%10cc%14O))))cOCOc5c9OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H13NO6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 |
| Inchi Key | WGGQEHHBHHHIFF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | filiformine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cO, cOC, cnc |
| Compound Name | 17-Hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one |
| Exact Mass | 351.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.3 |
| 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/C19H13NO6/c1-23-12-6-10-9(5-11(12)21)14-13-8(3-4-20-15(13)16(10)22)17(24-2)19-18(14)25-7-26-19/h3-6,21H,7H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C3=NC=CC4=C3C2=C5C(=C4OC)OCO5)O |
| 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 Cassytha Filiformis (Plant) Rel Props:Reference:ISBN:9788172363130