Harringtonolide
PubChem CID: 56841078
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| Compound Synonyms | Hainanolide, Harringtonolide, 64761-48-4 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,11S,12R,16R,19R)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNJIIOHVULPMRL-MBKAUVROSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.199 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.674 |
| Compound Name | Harringtonolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6411811913043484 |
| Inchi | InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13+,14+,15?,16?,17+,19+/m0/s1 |
| Smiles | C[C@H]1C2[C@H]3[C@@H]4[C@@H]5[C@]1(CCC6=CC(=O)C=C(C(=C56)C4O2)C)C(=O)O3 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients