Aspochalasin I
PubChem CID: 21576438
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| Compound Synonyms | ASPOCHALASIN I, (1R,4E,6R,7S,10E,12S,15S,16S,17S)-6,7-dihydroxy-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,6R,7S,10E,12S,15S,16S,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo(10.7.0.01,16)nonadeca-4,10,13-triene-3,19-dione, CHEMBL478599, CHEBI:213633, 670225-69-1, HY-126618, CS-0105900 |
|---|---|
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4E,6R,7S,10E,12S,15S,16S,17S)-6,7-dihydroxy-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 | 2.5 |
| Molecular Formula | C24H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYOGSRFPSVCJQL-QYNSZGEFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.928 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.965 |
| Compound Name | Aspochalasin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 417.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.252 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 417.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9410852000000003 |
| Inchi | InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,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(/CC[C@@H]([C@@H](/C=C/C(=O)O3)O)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