3-Epischelhammericine
PubChem CID: 5317117
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| Compound Synonyms | 3-Epischelhammericine, CHEBI:229008, 20-methoxy-6,8-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.05,9]henicosa-2(10),3,5(9),17-tetraene |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 20-methoxy-6,8-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.05,9]henicosa-2(10),3,5(9),17-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C19H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INWABDLQHCTFEM-UHFFFAOYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.333 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.761 |
| Compound Name | 3-Epischelhammericine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5103048782608703 |
| Inchi | InChI=1S/C19H23NO3/c1-21-14-5-4-13-8-10-20-9-2-3-15-16(19(13,20)11-14)6-7-17-18(15)23-12-22-17/h4,6-7,14H,2-3,5,8-12H2,1H3 |
| Smiles | COC1CC=C2CCN3C2(C1)C4=C(CCC3)C5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients