Thalictricavine
PubChem CID: 12443379
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| Compound Synonyms | thalictricavine, (1R,21S)-16,17-dimethoxy-21-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene, SCHEMBL9719515, CHEBI:68993, Q27137338 |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,21S)-16,17-dimethoxy-21-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPKAAKHLNGEZJC-FKIZINRSSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.243 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.387 |
| Compound Name | Thalictricavine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.407930061538463 |
| Inchi | InChI=1S/C21H23NO4/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2C3=CC4=C(C=C3CCN2CC5=C1C=CC(=C5OC)OC)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Cava (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ixeris Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients