7'-O-Demethylisocephaeline
PubChem CID: 10884902
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| Compound Synonyms | 7'-O-Demethylisocephaeline, CHEBI:65740, (1'beta)-10,11-dimethoxyemetan-6',7'-diol, (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol, (1S)-1-(((2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, CHEMBL519546, Q27134222, 586399-02-2 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H36N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGQNZTBYUKKJLH-CQOCVSQPSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.946 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.626 |
| Compound Name | 7'-O-Demethylisocephaeline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.268 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.16187990909091 |
| Inchi | InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)O)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psychotria Klugii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all