3,7-Dihydroxy-1-methyl-6-propan-2-yl-5,14-dioxapentacyclo[9.7.0.02,8.04,6.012,16]octadeca-2(8),12(16)-diene-9,15-dione
PubChem CID: 5322118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydroxy-1-methyl-6-propan-2-yl-5,14-dioxapentacyclo[9.7.0.02,8.04,6.012,16]octadeca-2(8),12(16)-diene-9,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJOZVNYJCMKPSU-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.883 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.393 |
| Compound Name | 3,7-Dihydroxy-1-methyl-6-propan-2-yl-5,14-dioxapentacyclo[9.7.0.02,8.04,6.012,16]octadeca-2(8),12(16)-diene-9,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7565172000000004 |
| Inchi | InChI=1S/C20H24O6/c1-8(2)20-16(23)13-12(21)6-11-10-7-25-18(24)9(10)4-5-19(11,3)14(13)15(22)17(20)26-20/h8,11,15-17,22-23H,4-7H2,1-3H3 |
| Smiles | CC(C)C12C(O1)C(C3=C(C2O)C(=O)CC4C3(CCC5=C4COC5=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients