Cochliomycin C
PubChem CID: 139585587
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| Compound Synonyms | Cochliomycin C, CHEBI:206239, (4S,6E,8R,9S,10S,12E)-15-chloro-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,6E,8R,9S,10S,12E)-15-chloro-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H23ClO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASZQCWYVQBKBBJ-KOAAHNDQSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.412 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.622 |
| Compound Name | Cochliomycin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.113 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.213046244444445 |
| Inchi | InChI=1S/C19H23ClO7/c1-10-5-3-7-12(21)18(24)13(22)8-4-6-11-16(19(25)27-10)14(23)9-15(26-2)17(11)20/h3-4,6-7,9-10,12-13,18,21-24H,5,8H2,1-2H3/b6-4+,7-3+/t10-,12+,13-,18+/m0/s1 |
| Smiles | C[C@H]1C/C=C/[C@H]([C@H]([C@H](C/C=C/C2=C(C(=CC(=C2Cl)OC)O)C(=O)O1)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients