Isofiliformine
PubChem CID: 135844959
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| Compound Synonyms | ISOFILIFORMINE, 16-hydroxy-7,17-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, 16-hydroxy-7,17-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, CHEMBL403551, 1004981-47-8 |
|---|---|
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-7,17-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 |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H13NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQASXWBMZSTCJF-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -5.661 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.685 |
| Compound Name | Isofiliformine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.212631415384616 |
| Inchi | InChI=1S/C19H13NO6/c1-23-12-6-9-10(5-11(12)21)16(22)15-13-8(3-4-20-15)17(24-2)19-18(14(9)13)25-7-26-19/h3-6,21H,7H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients