Nostoclide I
PubChem CID: 5468142
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| Compound Synonyms | Nostoclide I, Nostoclide 1, NSC665168, (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one, (5Z)-3-Benzyl-5-((3,5-Dichloro-4-Hydroxyphenyl)Methylidene)-4-Propan-2-Ylfuran-2-One, CHEMBL1975384, CHEBI:188781, DTXSID901047335, NSC-665168, 3-Benzyl-5-(3,5-dichloro-4-hydroxybenzylidene)-4-isopropyl-2(5H)-furanone, (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxy-phenyl)methylene]-4-isopropyl-furan-2-one, (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-yluran-2-one, (Z)-3-benzyl-5-(3,5-dichloro-4-hydroxybenzylidene)-4-isopropylfuran-2(5H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C21H18Cl2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLAZDNWZIHSQMW-WQRHYEAKSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -5.241 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.221 |
| Compound Name | Nostoclide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 389.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.016562061538462 |
| Inchi | InChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11- |
| Smiles | CC(C)C\1=C(C(=O)O/C1=C\C2=CC(=C(C(=C2)Cl)O)Cl)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all