(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-6,9,14,17-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 72947650
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3093771 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-6,9,14,17-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZFGOQVFSWJKRY-WPAHRGKHSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.217 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.092 |
| Compound Name | (1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-6,9,14,17-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.090003200000001 |
| Inchi | InChI=1S/C20H28O8/c1-17(2)10(22)5-11-20(7-27-14(23)13(17)20)12-9(21)4-8-6-19(12,16(25)28-11)15(24)18(8,3)26/h8-14,21-23,26H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14-,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]1([C@@H]2C[C@H]([C@@H]3[C@@](C2)(C1=O)C(=O)O[C@@H]4[C@@]35CO[C@H]([C@@H]5C([C@@H](C4)O)(C)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients