Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-04-29 21:50:12 UTC |
---|
Updated at | 2024-11-01 01:37:08 UTC |
---|
NP-MRD ID | NP0332853 |
---|
Natural Product DOI | https://doi.org/10.57994/2131 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | goondansamycin B |
---|
Description | Goondansamycin B belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on goondansamycin B. |
---|
Structure | C[C@H]1O[C@@H](CC[C@H]1O)O[C@H]1[C@H](C)\C=C(C)\C[C@H](C)C(=O)[C@]2(C)OC3=C1C=C(O)C=C3NC2=O InChI=1S/C25H33NO7/c1-12-8-13(2)21(32-20-7-6-19(28)15(4)31-20)17-10-16(27)11-18-22(17)33-25(5,24(30)26-18)23(29)14(3)9-12/h8,10-11,13-15,19-21,27-28H,6-7,9H2,1-5H3,(H,26,30)/b12-8+/t13-,14+,15-,19-,20-,21+,25+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H33NO7 |
---|
Average Mass | 459.5390 Da |
---|
Monoisotopic Mass | 459.22570 Da |
---|
IUPAC Name | (2S,3R,4E,7S,9S)-14-hydroxy-2-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,5,7,9-tetramethyl-17-oxa-11-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),4,12,14-tetraene-8,10-dione |
---|
Traditional Name | (2S,3R,4E,7S,9S)-14-hydroxy-2-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,5,7,9-tetramethyl-17-oxa-11-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),4,12,14-tetraene-8,10-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1O[C@@H](CC[C@H]1O)O[C@H]1[C@H](C)\C=C(C)\C[C@H](C)C(=O)[C@]2(C)OC3=C1C=C(O)C=C3NC2=O |
---|
InChI Identifier | InChI=1S/C25H33NO7/c1-12-8-13(2)21(32-20-7-6-19(28)15(4)31-20)17-10-16(27)11-18-22(17)33-25(5,24(30)26-18)23(29)14(3)9-12/h8,10-11,13-15,19-21,27-28H,6-7,9H2,1-5H3,(H,26,30)/b12-8+/t13-,14+,15-,19-,20-,21+,25+/m1/s1 |
---|
InChI Key | HKAPQZPDTJEMCS-MQXUXMJSSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | jianying.han@uq.edu.au | The University of Queensland | Jianying Han | 2024-04-29 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | jianying.han@uq.edu.au | The University of Queensland | Jianying Han | 2024-04-29 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | jianying.han@uq.edu.au | The University of Queensland | Jianying Han | 2024-04-29 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | jianying.han@uq.edu.au | The University of Queensland | Jianying Han | 2024-04-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | jianying.han@uq.edu.au | The University of Queensland | Jianying Han | 2024-04-29 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | jianying.han@uq.edu.au | The University of Queensland | Jianying Han | 2024-04-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | jianying.han@uq.edu.au | The University of Queensland | Jianying Han | 2024-04-29 | 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 |
---|
sp. | | |
|
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene glycosides |
---|
Direct Parent | Terpene glycosides |
---|
Alternative Parents | |
---|
Substituents | - Terpene glycoside
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Benzoxazinone
- Benzoxazine
- Benzomorpholine
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Oxazinane
- Oxane
- N-acyl-amine
- Morpholine
- Fatty amide
- Secondary alcohol
- Lactam
- Ketone
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- 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 | |
---|