(1R,3S,4R,7R,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione
PubChem CID: 162993180
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,4R,7R,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMFMKUFASHHEIN-PPOGKFSKSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.409 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.187 |
| Compound Name | (1R,3S,4R,7R,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9625148000000006 |
| Inchi | InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3/t13-,15+,16-,18-,19-,20-/m1/s1 |
| Smiles | C[C@]1(CCC(=O)[C@]2(CC[C@H](C[C@@H]([C@]3(CC[C@H]1O3)C)O)C(=C)C(=O)O2)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nubigenus (Plant) Rel Props:Source_db:cmaup_ingredients