Lythrancine I
PubChem CID: 5319141
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| Compound Synonyms | Lythrancine I, CHEBI:229157, 5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaene-14,21,22-triol |
|---|---|
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaene-14,21,22-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C27H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHAMBFHTELHJSW-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.364 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.819 |
| Compound Name | Lythrancine I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 453.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.906080709090911 |
| Inchi | InChI=1S/C27H35NO5/c1-32-25-10-7-16-6-9-19(29)14-18-4-3-5-22-27(31)24(30)15-23(28(18)22)17-8-11-26(33-2)21(13-17)20(25)12-16/h7-8,10-13,18-19,22-24,27,29-31H,3-6,9,14-15H2,1-2H3 |
| Smiles | COC1=C2C=C(CCC(CC3CCCC4N3C(CC(C4O)O)C5=CC2=C(C=C5)OC)O)C=C1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients