Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-02-13 20:14:19 UTC |
---|
Updated at | 2024-09-03 04:19:26 UTC |
---|
NP-MRD ID | NP0332502 |
---|
Natural Product DOI | https://doi.org/10.57994/1755 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | jugione C |
---|
Description | Jugione C belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on jugione C. |
---|
Structure | COC(=O)[C@@]1(CC(=O)C2=C(O1)C1=C(C[C@@]34C=C(C)[C@@H]1C(O)=C3C(=O)C1=C(O)C=CC=C1[C@@H]4OC(=O)\C=C\C=C\C=C\C)C=C2O)[C@@H](O)C[C@H](O)C(O)=O InChI=1S/C39H36O14/c1-4-5-6-7-8-12-26(45)52-35-20-10-9-11-21(40)29(20)33(47)31-32(46)27-18(2)15-38(31,35)16-19-13-22(41)30-24(43)17-39(37(50)51-3,53-34(30)28(19)27)25(44)14-23(42)36(48)49/h4-13,15,23,25,27,35,40-42,44,46H,14,16-17H2,1-3H3,(H,48,49)/b5-4+,7-6+,12-8+/t23-,25-,27-,35-,38-,39+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C39H36O14 |
---|
Average Mass | 728.7030 Da |
---|
Monoisotopic Mass | 728.21051 Da |
---|
IUPAC Name | (2S,4S)-2,4-dihydroxy-4-[(1R,9R,13S,23S)-5,14,18-trihydroxy-9-(methoxycarbonyl)-25-methyl-23-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,16-dioxo-10-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,22}]pentacosa-3(12),4,6(11),14,17,19,21,24-octaen-9-yl]butanoic acid |
---|
Traditional Name | (2S,4S)-2,4-dihydroxy-4-[(1R,9R,13S,23S)-5,14,18-trihydroxy-9-(methoxycarbonyl)-25-methyl-23-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,16-dioxo-10-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,22}]pentacosa-3(12),4,6(11),14,17,19,21,24-octaen-9-yl]butanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)[C@@]1(CC(=O)C2=C(O1)C1=C(C[C@@]34C=C(C)[C@@H]1C(O)=C3C(=O)C1=C(O)C=CC=C1[C@@H]4OC(=O)\C=C\C=C\C=C\C)C=C2O)[C@@H](O)C[C@H](O)C(O)=O |
---|
InChI Identifier | InChI=1S/C39H36O14/c1-4-5-6-7-8-12-26(45)52-35-20-10-9-11-21(40)29(20)33(47)31-32(46)27-18(2)15-38(31,35)16-19-13-22(41)30-24(43)17-39(37(50)51-3,53-34(30)28(19)27)25(44)14-23(42)36(48)49/h4-13,15,23,25,27,35,40-42,44,46H,14,16-17H2,1-3H3,(H,48,49)/b5-4+,7-6+,12-8+/t23-,25-,27-,35-,38-,39+/m0/s1 |
---|
InChI Key | GLYRLLGGAQTNMA-SUGWLPTKSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Diterpenoid
- Chromone
- 1-benzopyran
- Tetralin
- Benzopyran
- Chromane
- Tricarboxylic acid or derivatives
- Aryl alkyl ketone
- Aryl ketone
- Gamma-keto acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Dihydropyranone
- Beta-hydroxy acid
- Alkyl aryl ether
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Keto acid
- Hydroxy acid
- Beta-hydroxy ketone
- Alpha-hydroxy acid
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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 | |
---|