Aspochalasin J
PubChem CID: 21576439
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| Compound Synonyms | ASPOCHALASIN J, (1R,4E,6S,10E,12S,15S,16S,17S)-6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione, (1R,4E,6S,10E,12S,15S,16S,17S)-6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo(10.7.0.01,16)nonadeca-4,10,13-triene-3,19-dione, CHEMBL480287, CHEBI:200340, 670225-70-4 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4E,6S,10E,12S,15S,16S,17S)-6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HXVGXVHKKDWYHZ-CEEOZWHRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.799 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.931 |
| Compound Name | Aspochalasin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.257 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 401.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.459291400000001 |
| Inchi | InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19+,20+,22+,24-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCC[C@@H](/C=C/C(=O)O3)O)\C)C=C1C)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients