Cineromycin B
PubChem CID: 11220127
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cineromycin B, MEGxm0_000112, CHEMBL4752046, ACon1_000418, CHEBI:225872, (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLNOIXQIRICASI-COLUYNCMSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.974 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.731 |
| Compound Name | Cineromycin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.1268242 |
| Inchi | InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3/b10-8+,11-9+,13-7+/t12-,14+,15-,17+/m0/s1 |
| Smiles | C[C@H]1CC/C=C(/[C@H](/C=C/[C@@](/C=C/C(=O)O[C@@H]1C)(C)O)O)\C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diphylleia Cymosa (Plant) Rel Props:Source_db:cmaup_ingredients