4H-Benzo(g)-1,3-benzodioxolo(4,5,6-de)quinolin-11-ol, 5,6,6a,7-tetrahydro-10,12-dimethoxy-6-methyl-, (6aS)-
PubChem CID: 497805
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| Compound Synonyms | 19893-96-0, 4H-Benzo(g)-1,3-benzodioxolo(4,5,6-de)quinolin-11-ol, 5,6,6a,7-tetrahydro-10,12-dimethoxy-6-methyl-, (6aS)-, Ockriptine, Ocokryptine, DTXSID40941766, 10,12-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-2H,4H-[1,3]benzodioxolo[4,5,6-de]benzo[g]quinolin-11-ol, 4H-Benzo[g]-1,3-benzodioxolo[4,5,6-de]quinolin-11-ol,5,6,6a,7-tetrahydro-10,12-dimethoxy-6-methyl-, (6aS)- |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-2,17-dimethoxy-11-methyl-4,6-dioxa-11-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),8(20),14(19),15,17-hexaen-18-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVFYXDXLDUXBOO-LBPRGKRZSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.299 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.471 |
| Compound Name | 4H-Benzo(g)-1,3-benzodioxolo(4,5,6-de)quinolin-11-ol, 5,6,6a,7-tetrahydro-10,12-dimethoxy-6-methyl-, (6aS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.079906061538463 |
| Inchi | InChI=1S/C20H21NO5/c1-21-7-6-11-15-12(21)8-10-4-5-13(23-2)17(22)14(10)16(15)19(24-3)20-18(11)25-9-26-20/h4-5,12,22H,6-9H2,1-3H3/t12-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C(C3=C(C5=C2OCO5)OC)C(=C(C=C4)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lindera Chunii (Plant) Rel Props:Source_db:cmaup_ingredients