Plicatin A
PubChem CID: 15730631
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| Compound Synonyms | Plicatin A, 131889-82-2, DTXSID101127557, Methyl (E)-3-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]prop-2-enoate |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)/C=C/cccccc6)C[C@H]C=C)C))O))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E)-3-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ROCPNNHDHKREAV-HZRUHFOJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | plicatin a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, c/C=C/C(=O)OC, cO |
| Compound Name | Plicatin A |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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/C15H18O4/c1-10(2)14(17)9-12-8-11(4-6-13(12)16)5-7-15(18)19-3/h4-8,14,16-17H,1,9H2,2-3H3/b7-5+/t14-/m1/s1 |
| Smiles | CC(=C)[C@@H](CC1=C(C=CC(=C1)/C=C/C(=O)OC)O)O |
| 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