Sculponin F
PubChem CID: 44557721
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| Compound Synonyms | SCULPONIN F, ((1S,4S,6S,8R,9R,12S,13S,14S,16S,18R)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecan-18-yl) acetate, [(1S,4S,6S,8R,9R,12S,13S,14S,16S,18R)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate, CHEMBL1082071, 1182713-61-6 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4S,6S,8R,9R,12S,13S,14S,16S,18R)-6,9,14-trihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C22H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALIFBGCDGDBHLU-NOSYHTNISA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.792 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.088 |
| Compound Name | Sculponin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.371438800000001 |
| Inchi | InChI=1S/C22H30O8/c1-9-11-5-12(24)15-21(7-11,17(9)29-10(2)23)19(27)30-14-6-13(25)20(3,4)16-18(26)28-8-22(14,15)16/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13+,14+,15-,16-,17-,18-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]([C@@H]3[C@]1(C2)C(=O)O[C@@H]4[C@@]35CO[C@H]([C@@H]5C([C@H](C4)O)(C)C)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