Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 16:12:52 UTC |
---|
Updated at | 2022-09-11 16:12:52 UTC |
---|
NP-MRD ID | NP0316791 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [(1r,3s,4as,10as)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h,4ah-naphtho[2,3-c]pyran-3-yl]acetic acid |
---|
Description | CHEMBL2409151 belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Based on a literature review very few articles have been published on CHEMBL2409151. |
---|
Structure | CCC[C@H]1O[C@H](CC(O)=O)C[C@@H]2C(=O)C3=CC=CC(O)=C3C(=O)[C@@]12O InChI=1S/C18H20O7/c1-2-4-13-18(24)11(7-9(25-13)8-14(20)21)16(22)10-5-3-6-12(19)15(10)17(18)23/h3,5-6,9,11,13,19,24H,2,4,7-8H2,1H3,(H,20,21)/t9-,11+,13+,18-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H20O7 |
---|
Average Mass | 348.3510 Da |
---|
Monoisotopic Mass | 348.12090 Da |
---|
IUPAC Name | 2-[(1R,3S,4aS,10aS)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid |
---|
Traditional Name | [(1R,3S,4aS,10aS)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH-naphtho[2,3-c]pyran-3-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC[C@H]1O[C@H](CC(O)=O)C[C@@H]2C(=O)C3=CC=CC(O)=C3C(=O)[C@@]12O |
---|
InChI Identifier | InChI=1S/C18H20O7/c1-2-4-13-18(24)11(7-9(25-13)8-14(20)21)16(22)10-5-3-6-12(19)15(10)17(18)23/h3,5-6,9,11,13,19,24H,2,4,7-8H2,1H3,(H,20,21)/t9-,11+,13+,18-/m0/s1 |
---|
InChI Key | LYPPSIGDDZKHMA-ZLXWJRTRSA-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Naphthopyrans |
---|
Sub Class | Naphthopyranones |
---|
Direct Parent | Naphthopyranone glycosides |
---|
Alternative Parents | |
---|
Substituents | - Naphthopyranone glycoside
- Naphthoquinone
- C-glycosyl compound
- Glycosyl compound
- Naphthalene
- Tetralin
- Quinone
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Oxane
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Carbonyl group
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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 | |
---|