Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-05-12 05:36:39 UTC |
---|
Updated at | 2024-09-03 04:21:30 UTC |
---|
NP-MRD ID | NP0333184 |
---|
Natural Product DOI | https://doi.org/10.57994/2509 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Corymbotin D |
---|
Description | Corymbotin D belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Corymbotin D was first documented in 2022 (PMID: 35475609). Based on a literature review very few articles have been published on Corymbotin D. |
---|
Structure | C[C@@H]1C[C@H](O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](C[C@H]3[C@]1(C)C\C=C(/C)C=C)OC(C)=O InChI=1S/C26H36O8/c1-8-14(2)9-10-25(7)15(3)11-22(30)26-20(12-19(13-21(25)26)31-16(4)27)23(32-17(5)28)34-24(26)33-18(6)29/h8-9,12,15,19,21-24,30H,1,10-11,13H2,2-7H3/b14-9+/t15-,19-,21+,22+,23+,24-,25-,26-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H36O8 |
---|
Average Mass | 476.5660 Da |
---|
Monoisotopic Mass | 476.24102 Da |
---|
IUPAC Name | (1S,3R,5S,6aS,7R,8R,10S,10aS)-3,5-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate |
---|
Traditional Name | (1S,3R,5S,6aS,7R,8R,10S,10aS)-3,5-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1C[C@H](O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](C[C@H]3[C@]1(C)C\C=C(/C)C=C)OC(C)=O |
---|
InChI Identifier | InChI=1S/C26H36O8/c1-8-14(2)9-10-25(7)15(3)11-22(30)26-20(12-19(13-21(25)26)31-16(4)27)23(32-17(5)28)34-24(26)33-18(6)29/h8-9,12,15,19,21-24,30H,1,10-11,13H2,2-7H3/b14-9+/t15-,19-,21+,22+,23+,24-,25-,26-/m1/s1 |
---|
InChI Key | WJNZZTDLRUZPHL-SKBJODTMSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | eliane.garo@unibas.ch | Not Available | Not Available | 2024-05-12 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | eliane.garo@unibas.ch | Not Available | Not Available | 2024-05-12 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | eliane.garo@unibas.ch | Not Available | Not Available | 2024-05-12 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | eliane.garo@unibas.ch | Not Available | Not Available | 2024-05-12 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | eliane.garo@unibas.ch | Not Available | Not Available | 2024-05-12 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
corymbosa | | |
|
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Colensane and clerodane diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Clerodane diterpenoid
- Fatty alcohol ester
- Tricarboxylic acid or derivatives
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
---|