Cassiarin B
PubChem CID: 17756116
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| Compound Synonyms | cassiarin B, CHEBI:65597, methyl 4-(2,5-dimethyl-8-oxopyrano[2,3,4-ij]isoquinolin-4(8H)-yl)butanoate, methyl 4-(3,7-dimethyl-11-oxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-6-yl)butanoate, methyl 4-(2,5-dimethyl-8-oxopyrano(2,3,4-ij)isoquinolin-4(8H)-yl)butanoate, methyl 4-(3,7-dimethyl-11-oxo-2-oxa-6-azatricyclo(7.3.1.05,13)trideca-1(12),3,5(13),7,9-pentaen-6-yl)butanoate, CHEMBL594329, Q27134061 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-(3,7-dimethyl-11-oxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-6-yl)butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C18H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTLORQJLOJHVHW-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.773 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.299 |
| Compound Name | Cassiarin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.472949469565218 |
| Inchi | InChI=1S/C18H19NO4/c1-11-7-13-9-14(20)10-16-18(13)15(8-12(2)23-16)19(11)6-4-5-17(21)22-3/h7-10H,4-6H2,1-3H3 |
| Smiles | CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C=C(O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients