(1S,13S)-13-hydroxy-3-(2-hydroxypropan-2-yl)-8,13-dimethyltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-2,10-dione
PubChem CID: 163040770
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,13S)-13-hydroxy-3-(2-hydroxypropan-2-yl)-8,13-dimethyltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-2,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEGKIUDHOSDXSK-APWZRJJASA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.922 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.888 |
| Compound Name | (1S,13S)-13-hydroxy-3-(2-hydroxypropan-2-yl)-8,13-dimethyltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-2,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.13840567826087 |
| Inchi | InChI=1S/C19H22O4/c1-10-5-6-11-9-12(18(2,3)22)17(21)16-15(11)14(10)13(20)7-8-19(16,4)23/h5-6,9,16,22-23H,7-8H2,1-4H3/t16-,19+/m1/s1 |
| Smiles | CC1=C2C(=O)CC[C@]([C@@H]3C2=C(C=C1)C=C(C3=O)C(C)(C)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients