Lythrine
PubChem CID: 6441299
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| Compound Synonyms | Lythrine, 5286-10-2, (+)-Lythrine, S16X2W9YAB, LYTHRINE, (+)-, (1S,13Z,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one, Lythran-12-one, 2'-hydroxy-4'',5''-dimethoxy-, (4AS,6S,9Z,20S)-2,3,4,4A,5,6-HEXAHYDRO-14-HYDROXY-17,18-DIMETHOXY-20H-6,20-METHANO-11,15-METHENO-1H,8H-BENZO(G)PYRIDO(2,1-D)(1,5)OXAAZACYCLOHEXADECIN-8-ONE, 20H-6,20-METHANO-11,15-METHENO-1H,8H-BENZO(G)PYRIDO(2,1-D)(1,5)OXAAZACYCLOHEXADECIN-8-ONE, 2,3,4,4A,5,6-HEXAHYDRO-14-HYDROXY-17,18-DIMETHOXY-, (4AS,6S,9Z,20S)-, UNII-S16X2W9YAB, (1S,13Z,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo(15.7.1.18,12.02,7.019,24)hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one, CHEBI:188882, HY-121367, CS-0081805, Q27893782 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13Z,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCZWUYYJZVBKDZ-ZQMQQCDVSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.752 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.665 |
| Compound Name | Lythrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 435.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 435.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.583724000000002 |
| Inchi | InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18-,22-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Venustus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Galium Glaucum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lindsaea Ensifolia (Plant) Rel Props:Source_db:npass_chem_all