Capparin B
PubChem CID: 24813533
Connections displayed (default: 10).
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| Compound Synonyms | Capparin B, 6-methoxy-2-methylsulfanyl-1H-indole-3-carbaldehyde, 6-Methoxyl-2'-(methythio)-spiro(3H-indole-3,5'(4'H)thiazol)-2(1H)-one |
|---|---|
| Topological Polar Surface Area | 67.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-2-methylsulfanyl-1H-indole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C11H11NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTGIHGJBFQOXDY-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -4.171 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.039 |
| Compound Name | Capparin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 221.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.051 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9258422 |
| Inchi | InChI=1S/C11H11NO2S/c1-14-7-3-4-8-9(6-13)11(15-2)12-10(8)5-7/h3-6,12H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C(=C(N2)SC)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andropogon Jwarancusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthemis Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clathrotropis Brachypetala (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Sapinii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kalmia Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Kopsia Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Petrosimonia Monandra (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Senecio Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Uvaria Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients