Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:32:10 UTC |
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Updated at | 2022-09-11 03:32:10 UTC |
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NP-MRD ID | NP0309154 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-{[hydroxy(phenyl)methylidene]amino}benzenecarboximidic acid |
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Description | N-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-{[hydroxy(phenyl)methylidene]amino}benzene-1-carboximidic acid belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-{[hydroxy(phenyl)methylidene]amino}benzenecarboximidic acid is found in Euphorbia leuconeura. Based on a literature review very few articles have been published on N-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-{[hydroxy(phenyl)methylidene]amino}benzene-1-carboximidic acid. |
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Structure | CC1CC2C(C3C=C(COC(C)=O)C(O)C4(O)C(OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC(O)=C5N=C(O)C5=CC=CC=C5)C(C)=CC14C3=O)C2(C)C InChI=1S/C43H44N2O10/c1-22-20-42-23(2)18-30-33(41(30,4)5)29(36(42)49)19-26(21-54-24(3)46)35(48)43(42,53)37(22)55-40(52)27-14-9-10-16-31(27)44-39(51)28-15-11-17-32(47)34(28)45-38(50)25-12-7-6-8-13-25/h6-17,19-20,23,29-30,33,35,37,47-48,53H,18,21H2,1-5H3,(H,44,51)(H,45,50) |
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Synonyms | Value | Source |
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N-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-{[hydroxy(phenyl)methylidene]amino}benzene-1-carboximidate | Generator |
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Chemical Formula | C43H44N2O10 |
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Average Mass | 748.8290 Da |
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Monoisotopic Mass | 748.29960 Da |
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IUPAC Name | N-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-{[hydroxy(phenyl)methylidene]amino}benzene-1-carboximidic acid |
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Traditional Name | N-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-{[hydroxy(phenyl)methylidene]amino}benzenecarboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CC2C(C3C=C(COC(C)=O)C(O)C4(O)C(OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC(O)=C5N=C(O)C5=CC=CC=C5)C(C)=CC14C3=O)C2(C)C |
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InChI Identifier | InChI=1S/C43H44N2O10/c1-22-20-42-23(2)18-30-33(41(30,4)5)29(36(42)49)19-26(21-54-24(3)46)35(48)43(42,53)37(22)55-40(52)27-14-9-10-16-31(27)44-39(51)28-15-11-17-32(47)34(28)45-38(50)25-12-7-6-8-13-25/h6-17,19-20,23,29-30,33,35,37,47-48,53H,18,21H2,1-5H3,(H,44,51)(H,45,50) |
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InChI Key | GGQLNZXDFPZARP-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Tigliane and ingenane diterpenoids |
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Alternative Parents | |
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Substituents | - Ingenane diterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- 1,2-diol
- Ketone
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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