(5aR,11cS)-9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol
PubChem CID: 44202119
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| Compound Synonyms | MLS002473206, CHEMBL1885951, HMS2205O21, NCGC00247497-01, SMR001397295 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P83916, O75496, O94782 |
| Iupac Name | (5aR,11cS)-9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VHYYSQODIQWPDO-OEWOMKROSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.826 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.081 |
| Compound Name | (5aR,11cS)-9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6248304782608693 |
| Inchi | InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16?,17-,18?/m1/s1 |
| Smiles | CN1CCC2=CC[C@@H]3C([C@@H]21)C4=CC(=C(C=C4C(O3)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leucojum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycoris Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycoris Sanguinea (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Narcissus Papyraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Source_db:npass_chem_all