Dechlorodeploicin
PubChem CID: 46879135
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| Compound Synonyms | dechlorodeploicin, 2,4,8-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo(b)(1,4)benzodioxepin-6-one, 2,4,8-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one, CHEMBL1079485 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,8-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C16H11Cl3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSRZUHYIVQJJRO-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -7.244 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.819 |
| Compound Name | Dechlorodeploicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 387.967 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.967 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 389.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.816731600000001 |
| Inchi | InChI=1S/C16H11Cl3O5/c1-5-9-8(4-7(20)10(5)17)23-13-6(2)11(18)14(22-3)12(19)15(13)24-16(9)21/h4,20H,1-3H3 |
| Smiles | CC1=C(C(=CC2=C1C(=O)OC3=C(C(=C(C(=C3O2)C)Cl)OC)Cl)O)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all