(E,4S,6S,7R)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid
PubChem CID: 162917855
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,4S,6S,7R)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFJQEOCQSGFKLB-CKBZETQCSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.111 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.958 |
| Compound Name | (E,4S,6S,7R)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.98472967826087 |
| Inchi | InChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23)/b13-9+/t11-,12-,16+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C)[C@@H](CC(=O)C1=CC=C(C=C1)N)O)/C=C(\C)/C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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