Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-05 21:31:29 UTC |
---|
Updated at | 2022-09-05 21:31:29 UTC |
---|
NP-MRD ID | NP0220262 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1s,2r,5s,6s,7r,8r,9r,12r)-5-(acetyloxy)-8,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate |
---|
Description | (3R,9aS,10R)-2,2,5abeta,9beta-Tetramethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4beta,5alpha,6beta,10-tetrol 5-(furan-3-carboxylate)6-acetate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2r,5s,6s,7r,8r,9r,12r)-5-(acetyloxy)-8,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate is found in Maytenus boaria. Based on a literature review very few articles have been published on (3R,9aS,10R)-2,2,5abeta,9beta-Tetramethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4beta,5alpha,6beta,10-tetrol 5-(furan-3-carboxylate)6-acetate. |
---|
Structure | C[C@@H]1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)C3=COC=C3)[C@H](O)[C@@H]3[C@@H](O)[C@]12OC3(C)C InChI=1S/C22H30O8/c1-11-6-7-14(28-12(2)23)21(5)18(29-19(26)13-8-9-27-10-13)16(24)15-17(25)22(11,21)30-20(15,3)4/h8-11,14-18,24-25H,6-7H2,1-5H3/t11-,14+,15-,16-,17-,18+,21+,22-/m1/s1 |
---|
Synonyms | Value | Source |
---|
(3R,9AS,10R)-2,2,5abeta,9b-tetramethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4b,5a,6b,10-tetrol 5-(furan-3-carboxylate)6-acetate | Generator | (3R,9AS,10R)-2,2,5abeta,9b-tetramethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4b,5a,6b,10-tetrol 5-(furan-3-carboxylic acid)6-acetic acid | Generator | (3R,9AS,10R)-2,2,5abeta,9beta-tetramethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4beta,5alpha,6beta,10-tetrol 5-(furan-3-carboxylic acid)6-acetic acid | Generator | (3R,9AS,10R)-2,2,5abeta,9β-tetramethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4β,5α,6β,10-tetrol 5-(furan-3-carboxylate)6-acetate | Generator | (3R,9AS,10R)-2,2,5abeta,9β-tetramethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzoxepin-4β,5α,6β,10-tetrol 5-(furan-3-carboxylic acid)6-acetic acid | Generator |
|
---|
Chemical Formula | C22H30O8 |
---|
Average Mass | 422.4740 Da |
---|
Monoisotopic Mass | 422.19407 Da |
---|
IUPAC Name | (1S,2R,5S,6S,7R,8R,9R,12R)-5-(acetyloxy)-8,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate |
---|
Traditional Name | (1S,2R,5S,6S,7R,8R,9R,12R)-5-(acetyloxy)-8,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)C3=COC=C3)[C@H](O)[C@@H]3[C@@H](O)[C@]12OC3(C)C |
---|
InChI Identifier | InChI=1S/C22H30O8/c1-11-6-7-14(28-12(2)23)21(5)18(29-19(26)13-8-9-27-10-13)16(24)15-17(25)22(11,21)30-20(15,3)4/h8-11,14-18,24-25H,6-7H2,1-5H3/t11-,14+,15-,16-,17-,18+,21+,22-/m1/s1 |
---|
InChI Key | LNDWEPPMGLXUIC-BPQRXJEKSA-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 agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Agarofurans |
---|
Alternative Parents | |
---|
Substituents | - Agarofuran
- Furoic acid ester
- Furoic acid or derivatives
- Furan-3-carboxylic acid ester
- Furan-3-carboxylic acid or derivatives
- Oxepane
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Furan
- Tetrahydrofuran
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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 | |
---|