(1S,2R,3R,4S,6R,7R,10R,11R,12R)-2,6,11,12-tetrahydroxy-4,10-dimethyl-4-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-9,14-dioxatetracyclo[8.4.0.03,7.07,11]tetradecan-13-one
PubChem CID: 10453339
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3R,4S,6R,7R,10R,11R,12R)-2,6,11,12-tetrahydroxy-4,10-dimethyl-4-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-9,14-dioxatetracyclo[8.4.0.03,7.07,11]tetradecan-13-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMWOBHDJHZMMIM-ZUTQTTNMSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.025 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.285 |
| Compound Name | (1S,2R,3R,4S,6R,7R,10R,11R,12R)-2,6,11,12-tetrahydroxy-4,10-dimethyl-4-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-9,14-dioxatetracyclo[8.4.0.03,7.07,11]tetradecan-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0031304000000003 |
| Inchi | InChI=1S/C19H24O9/c1-7-4-9(21)27-13(7)16(2)5-8(20)18-6-26-17(3)14(10(22)11(16)18)28-15(24)12(23)19(17,18)25/h4,8,10-14,20,22-23,25H,5-6H2,1-3H3/t8-,10-,11-,12+,13-,14+,16+,17-,18-,19-/m1/s1 |
| Smiles | CC1=CC(=O)O[C@H]1[C@]2(C[C@H]([C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@]3([C@H](C(=O)O5)O)O)(OC4)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients