Cochliomycin A, (rel)-
PubChem CID: 52952745
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| Compound Synonyms | Cochliomycin A, (rel)-, CHEBI:67865, Q27136341 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2E,5S,6S,10S,11E,14S)-5,18-dihydroxy-20-methoxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,11,18,20-pentaen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMSMAQNHTBWNAJ-PRPVSCSDSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.367 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.214 |
| Compound Name | Cochliomycin A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.822449248275864 |
| Inchi | InChI=1S/C22H28O7/c1-13-7-5-10-18-20(29-22(2,3)28-18)16(23)9-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8,10-13,16,18,20,23-24H,7,9H2,1-4H3/b8-6+,10-5+/t13-,16-,18-,20-/m0/s1 |
| Smiles | C[C@H]1C/C=C/[C@H]2[C@H]([C@H](C/C=C/C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)OC(O2)(C)C |
| 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