Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-10 10:32:35 UTC |
---|
Updated at | 2022-09-10 10:32:35 UTC |
---|
NP-MRD ID | NP0298969 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5-[3,7-bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),9(13),10-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid |
---|
Description | 5-[3,7-Bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-1(13),9,11-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. 5-[3,7-bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),9(13),10-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid is found in Brainea insignis. 5-[3,7-Bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-1(13),9,11-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | OC1C=C(CC(OC(=O)C2C(OC3=CC(O)=CC4=C3C2C(O)C(O4)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C31H28O14/c32-14-9-20-23-21(10-14)44-29(12-2-4-16(34)18(36)6-12)27(39)24(23)25(28(43-20)11-1-3-15(33)17(35)5-11)31(42)45-22-8-13(30(40)41)7-19(37)26(22)38/h1-7,9-10,19,22,24-29,32-39H,8H2,(H,40,41) |
---|
Synonyms | Value | Source |
---|
5-[3,7-Bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0,]trideca-1(13),9,11-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylate | Generator | 5-[3,7-Bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),9,11-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylate | Generator |
|
---|
Chemical Formula | C31H28O14 |
---|
Average Mass | 624.5510 Da |
---|
Monoisotopic Mass | 624.14791 Da |
---|
IUPAC Name | 5-[3,7-bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),9(13),10-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid |
---|
Traditional Name | 5-[3,7-bis(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),9(13),10-triene-4-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1C=C(CC(OC(=O)C2C(OC3=CC(O)=CC4=C3C2C(O)C(O4)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C1O)C(O)=O |
---|
InChI Identifier | InChI=1S/C31H28O14/c32-14-9-20-23-21(10-14)44-29(12-2-4-16(34)18(36)6-12)27(39)24(23)25(28(43-20)11-1-3-15(33)17(35)5-11)31(42)45-22-8-13(30(40)41)7-19(37)26(22)38/h1-7,9-10,19,22,24-29,32-39H,8H2,(H,40,41) |
---|
InChI Key | PGUJCQJXEAOJSS-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 catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavans |
---|
Direct Parent | Catechins |
---|
Alternative Parents | |
---|
Substituents | - Catechin
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Chromane
- 1-benzopyran
- Benzopyran
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Carboxylic acid
- Ether
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 | |
---|