Leucoxylonine
PubChem CID: 15226561
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| Compound Synonyms | Leucoxylonine, 1358-96-9, (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene, (7aS)-6,7,7a,8-Tetrahydro-4,9,10,11-tetramethoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quin, (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14,16,18-hexaene, (7As)-6,7,7a,8-tetrahydro-4,9,10,11-tetramethoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFHWHWVEDBDXLV-AWEZNQCLSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.605 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.844 |
| Compound Name | Leucoxylonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.368453496551725 |
| Inchi | InChI=1S/C22H25NO6/c1-23-7-6-11-16-14(23)8-13-12(9-15(24-2)20(27-5)19(13)26-4)17(16)21-22(18(11)25-3)29-10-28-21/h9,14H,6-8,10H2,1-5H3/t14-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients