Isosalviamine B
PubChem CID: 86226794
Connections displayed (default: 10).
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| Compound Synonyms | Isosalviamine B, 878475-30-0, CHEMBL4168116, AKOS040734165, FS-7870, 5,9,17-trimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0(2),?.0?,(1)(1).0(1)(3),(1)?]icosa-1(20),2(6),4,7(11),9,12,14,16,18-nonaene |
|---|---|
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,17-trimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaene |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVRVVMSJCWUYKG-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -4.516 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.044 |
| Compound Name | Isosalviamine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 301.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0058172608695655 |
| Inchi | InChI=1S/C20H15NO2/c1-10-5-4-6-14-13(10)7-8-15-17(14)18-20(23-12(3)21-18)16-11(2)9-22-19(15)16/h4-9H,1-3H3 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)C4=C(C5=C3OC=C5C)OC(=N4)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients