Neobavachalcone
PubChem CID: 5320052
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| Compound Synonyms | Neobavachalcone, 4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxybenzaldehyde, 4-hydroxy-5-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)-2-methoxybenzaldehyde, 65621-10-5, SCHEMBL16226968, SCHEMBL16226970, LMPK12120073 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=CcccC=O)/C=C/cccccc6))O))))))))ccc6OC))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMPZYNFZRHFABH-QPJJXVBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0588235294117647 |
| Logs | -3.835 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.767 |
| Synonyms | neobavachalcone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cC=O, cO, cOC |
| Compound Name | Neobavachalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6278591636363635 |
| Inchi | InChI=1S/C17H14O5/c1-22-17-9-16(21)14(8-12(17)10-18)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+ |
| Smiles | COC1=CC(=C(C=C1C=O)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 | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients