(1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
PubChem CID: 10469828
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| Compound Synonyms | 148625-88-1, (1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one, CHEMBL2398585, SCHEMBL17019805, DTXSID101138794, (1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy phenyl-)-penta-1,4-dien-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COccc/C=C/C=O)/C=C/cccccc6))O))))))))))ccc6O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)C=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVRYUUYYIWAQHV-LUZURFALSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0555555555555555 |
| Logs | -3.581 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.359 |
| Synonyms | 1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydoxyphenyl)-penta-(1e,4e)-1,4-dien-3-one |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)/C=C/c, cO, cOC |
| Compound Name | (1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.930632763636364 |
| Inchi | InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all