(S)-Goniothalamin
PubChem CID: 11030837
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| Compound Synonyms | (S)-Goniothalamin, (6R)-(+)-Goniothalamin, (R)-(+)-Goniothalamin, (R)-Goniothalamin, CHEMBL1240592, AN-459/21174006 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | O=CC=CC[C@H]O6)/C=C/cccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCCC(CCC2CCCCC2)O1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(C=Cc2ccccc2)O1 |
| Inchi Key | RLGHFVLWYYVMQZ-VMPCVLLUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6-styryl-5,6-dihydro-2h-pyran-2-one |
| Esol Class | Soluble |
| Functional Groups | O=C1C=CCCO1, c/C=C/C |
| Compound Name | (S)-Goniothalamin |
| Exact Mass | 200.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m0/s1 |
| Smiles | C1C=CC(=O)O[C@@H]1/C=C/C2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
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