2-(2-ethoxypropyl)-1,9,10-trihydroxy-4b,7,8-trimethyl-6,8a,9,10-tetrahydro-5H-phenanthrene-3,4-dione
PubChem CID: 5316005
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-ethoxypropyl)-1,9,10-trihydroxy-4b,7,8-trimethyl-6,8a,9,10-tetrahydro-5H-phenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMRHHTXGMJUEIE-UHFFFAOYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.223 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.385 |
| Compound Name | 2-(2-ethoxypropyl)-1,9,10-trihydroxy-4b,7,8-trimethyl-6,8a,9,10-tetrahydro-5H-phenanthrene-3,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2678512 |
| Inchi | InChI=1S/C22H30O6/c1-6-28-11(3)9-13-17(23)14-16(21(27)18(13)24)22(5)8-7-10(2)12(4)15(22)20(26)19(14)25/h11,15,19-20,23,25-26H,6-9H2,1-5H3 |
| Smiles | CCOC(C)CC1=C(C2=C(C(=O)C1=O)C3(CCC(=C(C3C(C2O)O)C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Forskahlii (Plant) Rel Props:Source_db:cmaup_ingredients