[(1S,2S,4R,5S,6R,7E,10R,11R,12S)-5,6-dihydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162881705
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4R,5S,6R,7E,10R,11R,12S)-5,6-dihydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJLPUPGLCFTKPE-NVQLDWBNSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.785 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.896 |
| Compound Name | [(1S,2S,4R,5S,6R,7E,10R,11R,12S)-5,6-dihydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7252094000000007 |
| Inchi | InChI=1S/C20H28O7/c1-6-10(3)18(23)25-13-8-9(2)7-12(21)16(22)20(5)17(27-20)15-14(13)11(4)19(24)26-15/h6-7,11-17,21-22H,8H2,1-5H3/b9-7+,10-6+/t11-,12+,13+,14+,15-,16-,17-,20+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/[C@H]([C@@H]([C@@]2([C@@H](O2)[C@@H]3[C@@H]1[C@@H](C(=O)O3)C)C)O)O)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients