Thebaine Alkaloid
PubChem CID: 5321926
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| Compound Synonyms | Thebaine Alkaloid, NCGC00247709-01, MLS002320731, SCHEMBL3122741, CHEMBL1318110, HMS2272E06, SMR001338877, Q410169 |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9Y468, Q9UNA4, O75496 |
| Iupac Name | (4R,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline |
| Prediction Hob | 1.0 |
| Target Id | NPT864 |
| Xlogp | 2.2 |
| Molecular Formula | C19H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQXXSQDCDRQNQE-WRGHYRGKSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.017 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.928 |
| Compound Name | Thebaine Alkaloid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 311.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2176056782608695 |
| Inchi | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1 |
| Smiles | CN1CC[C@]23C4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all