17-Methoxy-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(22),2,4(8),9,16(23),17-hexaene
PubChem CID: 5315733
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOCOc5c-cccOCOc5cc9CCc%13c%20CCN6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(22),2,4(8),9,16(23),17-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO5 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLQMKAOCFLGRCD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.711 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.564 |
| Synonyms | cassythidine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cOC |
| Compound Name | 17-Methoxy-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(22),2,4(8),9,16(23),17-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 339.3 |
| 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 | -3.8837514000000013 |
| Inchi | InChI=1S/C19H17NO5/c1-21-17-10-2-3-20-12-4-9-5-13-14(23-7-22-13)6-11(9)16(15(10)12)18-19(17)25-8-24-18/h5-6,12,20H,2-4,7-8H2,1H3 |
| Smiles | COC1=C2C(=C3C4=CC5=C(C=C4CC6C3=C1CCN6)OCO5)OCO2 |
| Nring | 6.0 |
| 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 Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassytha Glabella (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cassytha Melantha (Plant) Rel Props:Source_db:cmaup_ingredients