5-[(3S,5S,8R,9R,10R,12S,13S,14S,17R)-3,5,12,14-tetrahydroxy-13-methyl-11-oxo-2,3,4,6,7,8,9,10,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 163087095
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-[(3S,5S,8R,9R,10R,12S,13S,14S,17R)-3,5,12,14-tetrahydroxy-13-methyl-11-oxo-2,3,4,6,7,8,9,10,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIWAGBFUKGZCAU-DTTHOZBMSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -2.756 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.294 |
| Compound Name | 5-[(3S,5S,8R,9R,10R,12S,13S,14S,17R)-3,5,12,14-tetrahydroxy-13-methyl-11-oxo-2,3,4,6,7,8,9,10,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7778132000000005 |
| Inchi | InChI=1S/C23H30O7/c1-21-14(12-2-5-17(25)30-11-12)7-9-23(21,29)16-6-8-22(28)10-13(24)3-4-15(22)18(16)19(26)20(21)27/h2,5,11,13-16,18,20,24,27-29H,3-4,6-10H2,1H3/t13-,14+,15+,16+,18+,20+,21-,22-,23-/m0/s1 |
| Smiles | C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@H]4[C@H]3C(=O)[C@H]2O)O)O)O)C5=COC(=O)C=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients