(1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde
PubChem CID: 46939054
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCRLDSCFBFVIJA-KZEPPJSDSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.717 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.826 |
| Compound Name | (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.866229400000001 |
| Inchi | InChI=1S/C23H36O4/c1-14-16(13-24)17-7-11-23(27-14)19-6-10-22(26)12-15(25)4-8-20(22,2)18(19)5-9-21(17,23)3/h13-19,25-26H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-,22+,23+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]2CC[C@]3([C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4(CC[C@@H](C5)O)C)O)C)O1)C=O |
| 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