8,15-Dihydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
PubChem CID: 5318451
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,15-dihydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAQSIKNBTFWDTF-UHFFFAOYSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.972 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.761 |
| Compound Name | 8,15-Dihydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9914120307692308 |
| Inchi | InChI=1S/C19H24O7/c1-8(7-20)14-12-9(6-11(22)25-14)19(3)10(21)4-5-18(2)16(19)15(13(12)23)26-17(18)24/h6,8,10,13,15-16,20-21,23H,4-5,7H2,1-3H3 |
| Smiles | CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients