(5S,6R)-10,12-dihydroxy-5-methyl-6-(3-oxobut-1-en-2-yl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3,8-dione
PubChem CID: 101020948
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,6R)-10,12-dihydroxy-5-methyl-6-(3-oxobut-1-en-2-yl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZTRHSUISCWRCE-YBTHPKLGSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.82 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.746 |
| Compound Name | (5S,6R)-10,12-dihydroxy-5-methyl-6-(3-oxobut-1-en-2-yl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.798787230769231 |
| Inchi | InChI=1S/C20H22O6/c1-8(2)14-17(24)15-12(22)6-11(9(3)10(4)21)20(5)7-13(23)26-19(16(15)20)18(14)25/h8,11,24-25H,3,6-7H2,1-2,4-5H3/t11-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C2=C3C(=C1O)OC(=O)C[C@]3([C@@H](CC2=O)C(=C)C(=O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients