(2E,4E,6S,7R,9S,10R)-12-(4-aminophenyl)-10-hydroxy-6-[(1S)-1-hydroxyethyl]-7,9-dimethyl-12-oxododeca-2,4-dienoic acid
PubChem CID: 162981424
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2E,4E,6S,7R,9S,10R)-12-(4-aminophenyl)-10-hydroxy-6-[(1S)-1-hydroxyethyl]-7,9-dimethyl-12-oxododeca-2,4-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCSUEQGOSJTUAZ-PCLKYAQSSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.073 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.519 |
| Compound Name | (2E,4E,6S,7R,9S,10R)-12-(4-aminophenyl)-10-hydroxy-6-[(1S)-1-hydroxyethyl]-7,9-dimethyl-12-oxododeca-2,4-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.356921828571429 |
| Inchi | InChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+/t14-,15+,16+,19-,20-/m1/s1 |
| Smiles | C[C@@H](C[C@@H](C)[C@@H](/C=C/C=C/C(=O)O)[C@H](C)O)[C@@H](CC(=O)C1=CC=C(C=C1)N)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients