Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-21 00:50:39 UTC |
---|
Updated at | 2021-06-30 00:19:07 UTC |
---|
NP-MRD ID | NP0043436 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | euphoractin G |
---|
Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
---|
Description | CHEMBL2385086 belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. euphoractin G is found in Euphorbia micractina. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL2385086 (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426). |
---|
Structure | [H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C(=O)[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H] InChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)35-19(30)12-11-17-9-7-6-8-10-17)23(31)27(4)14-13-18-20(26(18,2)3)24(32)28(27,5)25(29)33/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20-,21+,22-,23+,24+,27-,28+,29+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C29H38O6 |
---|
Average Mass | 482.6170 Da |
---|
Monoisotopic Mass | 482.26684 Da |
---|
IUPAC Name | (1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7,10-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-4-yl (2E)-3-phenylprop-2-enoate |
---|
Traditional Name | (1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7,10-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-4-yl (2E)-3-phenylprop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C(=O)[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H] |
---|
InChI Identifier | InChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)35-19(30)12-11-17-9-7-6-8-10-17)23(31)27(4)14-13-18-20(26(18,2)3)24(32)28(27,5)25(29)33/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20-,21+,22-,23+,24+,27-,28+,29+/m0/s1 |
---|
InChI Key | MUWUPVKLPASBSZ-AWZHKKSRSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Euphorbia micractina | JEOL database | - Tian, Y., et al, J. Nat. Prod. 76, 1039 (2013)
|
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Cinnamic acid esters |
---|
Direct Parent | Cinnamic acid esters |
---|
Alternative Parents | |
---|
Substituents | - Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|