| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-28 10:23:19 UTC |
|---|
| Updated at | 2022-04-28 10:23:19 UTC |
|---|
| NP-MRD ID | NP0066221 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Secopenitrem B |
|---|
| Description | (2S,3R,6S,8R,9S,10R,12R,13S,16S,21R,22S,24S)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]Hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Secopenitrem B is found in Aspergillus sulphureus and Aspergillus sulphureus NRRL 4077. Based on a literature review very few articles have been published on (2S,3R,6S,8R,9S,10R,12R,13S,16S,21R,22S,24S)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]Hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol. |
|---|
| Structure | CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC=C6CC(=C)[C@H]7C[C@@H]([C@@H]7C6=C54)C(C)(C)O)CC[C@@]3(O)[C@@]22O[C@@H]2[C@H]1O InChI=1S/C37H47NO5/c1-17(2)30-29(39)32-37(43-32)25(42-30)11-12-34(6)35(7)20(10-13-36(34,37)41)15-22-28-24(38-31(22)35)9-8-19-14-18(3)21-16-23(33(4,5)40)27(21)26(19)28/h8-9,20-21,23,25,27,29-30,32,38-41H,1,3,10-16H2,2,4-7H3/t20-,21+,23-,25-,27+,29-,30+,32+,34+,35+,36-,37+/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C37H47NO5 |
|---|
| Average Mass | 585.7850 Da |
|---|
| Monoisotopic Mass | 585.34542 Da |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC=C6CC(=C)[C@H]7C[C@@H]([C@@H]7C6=C54)C(C)(C)O)CC[C@@]3(O)[C@@]22O[C@@H]2[C@H]1O |
|---|
| InChI Identifier | InChI=1S/C37H47NO5/c1-17(2)30-29(39)32-37(43-32)25(42-30)11-12-34(6)35(7)20(10-13-36(34,37)41)15-22-28-24(38-31(22)35)9-8-19-14-18(3)21-16-23(33(4,5)40)27(21)26(19)28/h8-9,20-21,23,25,27,29-30,32,38-41H,1,3,10-16H2,2,4-7H3/t20-,21+,23-,25-,27+,29-,30+,32+,34+,35+,36-,37+/m0/s1 |
|---|
| InChI Key | RXIIMUUHXDIUNS-MODYWIGFSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Naphthopyrans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Naphthopyrans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Naphthopyran
- 3-alkylindole
- Tetralin
- Naphthalene
- Indole or derivatives
- Indole
- Dioxepane
- 1,4-dioxepane
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Heteroaromatic compound
- Tertiary alcohol
- Pyrrole
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Azacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- 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 | |
|---|