Amaryllisine
PubChem CID: 5460434
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| Compound Synonyms | Amaryllisine, CHEBI:2623, (3R,4aS,5R,10bR)-3,7,8-trimethoxy-3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol, 6874-70-0, Q27105742, (1S,10S,12R)-5,6,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-4-ol |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,10S,12R)-5,6,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-4-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FADGQBPUPGSTJB-GEWABHDNSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Amaryllisine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0754304782608695 |
| Inchi | InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1 |
| Smiles | CO[C@@H]1C[C@H]2[C@@]3(CCN2CC4=C(C(=C(C=C43)O)OC)OC)C=C1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllis Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients