Plicatin B
PubChem CID: 6438704
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| Compound Synonyms | Plicatin B, 72704-01-9, Plicatin B acrylate, methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate, Methyl (E)-3-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-2-propenoate, Methyl 3-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-2-propenoate, 2-Propenoic acid, 3-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-, methyl ester, (E)-, methyl (E)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-enoate, CHEMBL451699, SCHEMBL1227605, DTXSID801029774, Q7204957 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)/C=C/cccccc6)CC=CC)C)))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | LZEOAWXRNGQEHO-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | plicatin b |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(=O)OC, cO |
| Compound Name | Plicatin B |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| 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 |
| Inchi | InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+ |
| Smiles | CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Plicatum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145