Cryptophycin G
PubChem CID: 9983101
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| Compound Synonyms | Cryptophycin G, (2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoic acid, (2S)-3-(3-chloro-4-methoxyphenyl)-2-(((E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl)amino)propanoic acid, CHEBI:214610, (S)-3-(3-chloro-4-methoxyphenyl)-2-((5S,6S,7R,8S,E)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enamido)propanoic acid |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C25H30ClNO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCCRURJDQIVIFI-URPFFZMFSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.356 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.465 |
| Compound Name | Cryptophycin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.171 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 492.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.488778070588236 |
| Inchi | InChI=1S/C25H30ClNO7/c1-15(23(30)24(31)17-7-4-3-5-8-17)20(28)9-6-10-22(29)27-19(25(32)33)14-16-11-12-21(34-2)18(26)13-16/h3-8,10-13,15,19-20,23-24,28,30-31H,9,14H2,1-2H3,(H,27,29)(H,32,33)/b10-6+/t15-,19-,20-,23+,24-/m0/s1 |
| Smiles | C[C@@H]([C@H](C/C=C/C(=O)N[C@@H](CC1=CC(=C(C=C1)OC)Cl)C(=O)O)O)[C@H]([C@H](C2=CC=CC=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients