O-Methylbulbocapnine
PubChem CID: 10246564
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| Compound Synonyms | 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-11,12-dimethoxy-7-methyl-, (7aS)-, O-Methylbulbocapnine, CHEMBL464955, NSC785162, AKOS000277289, NSC-785162 |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDVPELGSXTWKDA-ZDUSSCGKSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.607 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.861 |
| Compound Name | O-Methylbulbocapnine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.208624200000001 |
| Inchi | InChI=1S/C20H21NO4/c1-21-7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(22-2)19(23-3)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Fatua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helichrysum Fulvum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients