Piperenol B
PubChem CID: 14890283
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| Compound Synonyms | Piperenol B, CHEBI:175899, (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC(C)C2CCCCC2)CC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6))))))OCCO)C=CCCC6O))O))OC=O)cccccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from Piper cubeba (cubeb pepper). Piperenol B is found in herbs and spices. |
| Scaffold Graph Node Level | OC(OCC1CCC(OC(O)C2CCCCC2)CC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate |
| Nih Violation | False |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=C(OCC1C=CC(OC(=O)c2ccccc2)CC1)c1ccccc1 |
| Inchi Key | PCFGXGDGOLIQTE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | Piperenol B, Methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetic acid, 4-[(Benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoic acid, piperenol b |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO, cC(=O)OC |
| Compound Name | Piperenol B |
| Kingdom | Organic compounds |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)O)OC(=O)C3=CC=CC=C3)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788190648912