Dehydroapocavidine
PubChem CID: 9974201
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| Compound Synonyms | Dehydroapocavidine, CHEMBL3139877, WGSMVBQMRKGVJX-UHFFFAOYSA-O |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H18NO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGSMVBQMRKGVJX-UHFFFAOYSA-O |
| Fcsp3 | 0.25 |
| Logs | -6.31 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.336 |
| Compound Name | Dehydroapocavidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 336.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.638875400000001 |
| Inchi | InChI=1S/C20H17NO4/c1-11-13-3-4-17-20(25-10-24-17)15(13)9-21-6-5-12-7-18(23-2)16(22)8-14(12)19(11)21/h3-4,7-9H,5-6,10H2,1-2H3/p+1 |
| Smiles | CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)O)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients