Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 11:00:43 UTC |
---|
Updated at | 2022-09-09 11:00:43 UTC |
---|
NP-MRD ID | NP0283660 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2z,4e)-5-[(1s,1as,4ar,7s,7ar,7br)-7-hydroxy-1,7-dimethyl-4-methylidene-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal |
---|
Description | (2Z)-5-[(1S,1aR,1bR,2S,4aR,7aS)-2-hydroxy-1,2-dimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal belongs to the class of organic compounds known as pachydictyane and cneorubin diterpenoids. These are diterpenoids with a structure that is based either on the pachydictyane or the cneorubin skeleton. Pachydictyane is a bicyclic compound consisting of a guaiane skeleton that carries a prenyl group attached to the C12 carbon atom. Cneorubin is a tricyclic compound consisting of a cycloprop[e]azulene where the cyclopropane carries a methyl group and a 4-methylpentyl group. (2z,4e)-5-[(1s,1as,4ar,7s,7ar,7br)-7-hydroxy-1,7-dimethyl-4-methylidene-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal is found in Hemerocallis fulva. Based on a literature review very few articles have been published on (2Z)-5-[(1S,1aR,1bR,2S,4aR,7aS)-2-hydroxy-1,2-dimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal. |
---|
Structure | C\C(C=O)=C\C=C\[C@@]1(C)[C@H]2CCC(=C)[C@@H]3CC[C@](C)(O)[C@H]3[C@H]12 InChI=1S/C20H28O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6-/t15-,16-,17+,18+,19-,20-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H28O2 |
---|
Average Mass | 300.4420 Da |
---|
Monoisotopic Mass | 300.20893 Da |
---|
IUPAC Name | (2Z,4E)-5-[(1S,1aS,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal |
---|
Traditional Name | (2Z,4E)-5-[(1S,1aS,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C(C=O)=C\C=C\[C@@]1(C)[C@H]2CCC(=C)[C@@H]3CC[C@](C)(O)[C@H]3[C@H]12 |
---|
InChI Identifier | InChI=1S/C20H28O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6-/t15-,16-,17+,18+,19-,20-/m0/s1 |
---|
InChI Key | OAIHJXPEYJVLCP-WFFUCKKXSA-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 pachydictyane and cneorubin diterpenoids. These are diterpenoids with a structure that is based either on the pachydictyane or the cneorubin skeleton. Pachydictyane is a bicyclic compound consisting of a guaiane skeleton that carries a prenyl group attached to the C12 carbon atom. Cneorubin is a tricyclic compound consisting of a cycloprop[e]azulene where the cyclopropane carries a methyl group and a 4-methylpentyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Pachydictyane and cneorubin diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Pachydictyane or cneorubin diterpenoid
- Tertiary alcohol
- Enal
- Cyclic alcohol
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|