Steporphine
PubChem CID: 155631
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| Compound Synonyms | Steporphine, 24191-98-8, CCRIS 3810, 6a-beta-Aporphin-4-alpha-ol, 1,2-(methylenedioxy)-, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-5-ol, 6,7,7a,8-tetrahydro-7-methyl-, (5S,7aR)-, 6,7,7a,8-Tetrahydro-7-methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,5-de)quinolin-5-ol (5S-trans)-, DTXSID20947009, 5H-Benzo(g)-1,3-benzodioxolo(6,5,5-de)quinolin-5-ol, 6,7,7a,8-tetrahydro-7-methyl-, (5S-trans)-, 7-Methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-5-ol |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCKNRLRYLSSRKX-ZIAGYGMSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.798 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.387 |
| Compound Name | Steporphine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4544319636363636 |
| Inchi | InChI=1S/C18H17NO3/c1-19-8-14(20)12-7-15-18(22-9-21-15)17-11-5-3-2-4-10(11)6-13(19)16(12)17/h2-5,7,13-14,20H,6,8-9H2,1H3/t13-,14-/m1/s1 |
| Smiles | CN1C[C@H](C2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients