Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 03:17:48 UTC |
---|
Updated at | 2022-09-11 03:17:48 UTC |
---|
NP-MRD ID | NP0309028 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4-({4'-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-[1,1'-biphenyl]-2-yl}(phenyl)methylidene)cyclohexa-2,5-dien-1-one |
---|
Description | Selaginellin A belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 4-({4'-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-[1,1'-biphenyl]-2-yl}(phenyl)methylidene)cyclohexa-2,5-dien-1-one is found in Selaginella pulvinata. Selaginellin A is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1=CC=C(C2=CC=C(O)C=C2)C(C(C2=CC=CC=C2)=C2C=CC(=O)C=C2)=C1C#CC1=CC=C(O)C=C1 InChI=1S/C34H24O3/c1-23-7-21-32(25-11-17-29(36)18-12-25)34(31(23)22-10-24-8-15-28(35)16-9-24)33(26-5-3-2-4-6-26)27-13-19-30(37)20-14-27/h2-9,11-21,35-36H,1H3 |
---|
Synonyms | Value | Source |
---|
(R,S)-4-((4'-Hydroxy-3-((4-hydroxyphenyl)ethynyl)biphenyl-2-yl)(4-hydroxyphenyl)methylene)-2,5-cyclohexadien-1-one | MeSH |
|
---|
Chemical Formula | C34H24O3 |
---|
Average Mass | 480.5630 Da |
---|
Monoisotopic Mass | 480.17254 Da |
---|
IUPAC Name | 4-{[6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-methylphenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-one |
---|
Traditional Name | 4-{[6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-methylphenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=CC=C(C2=CC=C(O)C=C2)C(C(C2=CC=CC=C2)=C2C=CC(=O)C=C2)=C1C#CC1=CC=C(O)C=C1 |
---|
InChI Identifier | InChI=1S/C34H24O3/c1-23-7-21-32(25-11-17-29(36)18-12-25)34(31(23)22-10-24-8-15-28(35)16-9-24)33(26-5-3-2-4-6-26)27-13-19-30(37)20-14-27/h2-9,11-21,35-36H,1H3 |
---|
InChI Key | HNNJWBQSRKGCFY-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Diarylheptanoids |
---|
Sub Class | Linear diarylheptanoids |
---|
Direct Parent | Linear diarylheptanoids |
---|
Alternative Parents | |
---|
Substituents | - Linear 1,7-diphenylheptane skeleton
- Diphenylmethane
- Biphenyl
- P-quinomethane
- Quinomethane
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- Monocyclic benzene moiety
- Benzenoid
- Ketone
- Cyclic ketone
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|