Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 21:49:53 UTC |
---|
Updated at | 2022-09-09 21:49:54 UTC |
---|
NP-MRD ID | NP0290928 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4-[(3r,4ar,4bs,6as,7s,10ar,10bs,12as)-1-hydroxy-7-(hydroxymethyl)-4b,7,10a-trimethyl-tetradecahydrophenanthro[2,1-c]pyran-3-yl]-5-hydroxy-5h-furan-2-one |
---|
Description | CHEMBL496249 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 4-[(3r,4ar,4bs,6as,7s,10ar,10bs,12as)-1-hydroxy-7-(hydroxymethyl)-4b,7,10a-trimethyl-tetradecahydrophenanthro[2,1-c]pyran-3-yl]-5-hydroxy-5h-furan-2-one is found in Petrosaspongia nigra. Based on a literature review very few articles have been published on CHEMBL496249. |
---|
Structure | C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@@H](OC(O)[C@H]3CC[C@H]21)C1=CC(=O)OC1O InChI=1S/C25H38O6/c1-23(13-26)8-4-9-25(3)18(23)7-10-24(2)16-12-17(15-11-20(27)31-22(15)29)30-21(28)14(16)5-6-19(24)25/h11,14,16-19,21-22,26,28-29H,4-10,12-13H2,1-3H3/t14-,16+,17+,18+,19-,21?,22?,23+,24-,25-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H38O6 |
---|
Average Mass | 434.5730 Da |
---|
Monoisotopic Mass | 434.26684 Da |
---|
IUPAC Name | 5-hydroxy-4-[(1S,2R,4R,7S,10S,11R,15S,16S)-6-hydroxy-15-(hydroxymethyl)-1,11,15-trimethyl-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-4-yl]-2,5-dihydrofuran-2-one |
---|
Traditional Name | 5-hydroxy-4-[(1S,2R,4R,7S,10S,11R,15S,16S)-6-hydroxy-15-(hydroxymethyl)-1,11,15-trimethyl-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-4-yl]-5H-furan-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@@H](OC(O)[C@H]3CC[C@H]21)C1=CC(=O)OC1O |
---|
InChI Identifier | InChI=1S/C25H38O6/c1-23(13-26)8-4-9-25(3)18(23)7-10-24(2)16-12-17(15-11-20(27)31-22(15)29)30-21(28)14(16)5-6-19(24)25/h11,14,16-19,21-22,26,28-29H,4-10,12-13H2,1-3H3/t14-,16+,17+,18+,19-,21?,22?,23+,24-,25-/m0/s1 |
---|
InChI Key | ILNQYSBBUXQHRX-YJOYYSTDSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Diterpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- Naphthopyran
- Naphthalene
- 2-furanone
- Oxane
- Pyran
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Primary alcohol
- Organic oxygen compound
- 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 | |
---|