Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 09:55:45 UTC |
---|
Updated at | 2022-09-02 09:55:45 UTC |
---|
NP-MRD ID | NP0153299 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 9-hydroxy-9a-methoxy-3,4a,5-trimethyl-4h,5h,8ah,9h-naphtho[2,3-b]furan-2,8-dione |
---|
Description | 9-Hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,8-dione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 9-hydroxy-9a-methoxy-3,4a,5-trimethyl-4h,5h,8ah,9h-naphtho[2,3-b]furan-2,8-dione is found in Colletotrichum gloeosporioides. It was first documented in 2022 (PMID: 36049892). Based on a literature review a significant number of articles have been published on 9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,8-dione (PMID: 36049891) (PMID: 36049888) (PMID: 36049887) (PMID: 36049886). |
---|
Structure | COC12OC(=O)C(C)=C1CC1(C)C(C)C=CC(=O)C1C2O InChI=1S/C16H20O5/c1-8-5-6-11(17)12-13(18)16(20-4)10(7-15(8,12)3)9(2)14(19)21-16/h5-6,8,12-13,18H,7H2,1-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H20O5 |
---|
Average Mass | 292.3310 Da |
---|
Monoisotopic Mass | 292.13107 Da |
---|
IUPAC Name | 9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,8-dione |
---|
Traditional Name | 9-hydroxy-9a-methoxy-3,4a,5-trimethyl-4H,5H,8aH,9H-naphtho[2,3-b]furan-2,8-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC12OC(=O)C(C)=C1CC1(C)C(C)C=CC(=O)C1C2O |
---|
InChI Identifier | InChI=1S/C16H20O5/c1-8-5-6-11(17)12-13(18)16(20-4)10(7-15(8,12)3)9(2)14(19)21-16/h5-6,8,12-13,18H,7H2,1-4H3 |
---|
InChI Key | ABSXDWFODAHSAT-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 terpene lactones. These are prenol lipids containing a lactone ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Terpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Terpene lactone
- Sesquiterpenoid
- Eremophilanolide or secoeremophilanolide
- Naphthofuran
- Ketal
- Cyclohexenone
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|