Herbacic Acid
PubChem CID: 10623904
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| Compound Synonyms | Herbacic acid, (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoic acid, Herbacate, (2S,4S)-5,5,5-trichloro-4-methyl-2-(methyl-((E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl)amino)pentanoic acid, CHEMBL501367 |
|---|---|
| Topological Polar Surface Area | 57.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C14H19Cl6NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYSJFLMSVGZPJE-ZNSGJFPESA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Herbacic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.947 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 458.95 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 462.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6481736 |
| Inchi | InChI=1S/C14H19Cl6NO3/c1-8(13(15,16)17)5-4-6-11(22)21(3)10(12(23)24)7-9(2)14(18,19)20/h4,6,8-10H,5,7H2,1-3H3,(H,23,24)/b6-4+/t8-,9-,10-/m0/s1 |
| Smiles | C[C@@H](C/C=C/C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients