Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 06:46:08 UTC |
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Updated at | 2022-09-12 06:46:09 UTC |
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NP-MRD ID | NP0325765 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate |
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Description | {7-Ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl}methyl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as danudatine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the danudatine skeleton, which is a hexacyclic compound with an additional C-20-C7 bond in the atisine skeleton. {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate is found in Aconitum variegatum. Based on a literature review very few articles have been published on {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl}methyl 3,4-dimethoxybenzoate. |
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Structure | CCN1CC2(C)CCC(O)C34C5CC6CCC5(C(CC23)C14)C(O)C6(O)COC(=O)C1=CC=C(OC)C(OC)=C1 InChI=1S/C31H43NO7/c1-5-32-15-28(2)10-9-24(33)31-22(28)14-19(25(31)32)29-11-8-18(13-23(29)31)30(36,27(29)35)16-39-26(34)17-6-7-20(37-3)21(12-17)38-4/h6-7,12,18-19,22-25,27,33,35-36H,5,8-11,13-16H2,1-4H3 |
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Synonyms | Value | Source |
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{7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2,.0,.0,.0,]nonadecan-12-yl}methyl 3,4-dimethoxybenzoic acid | Generator |
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Chemical Formula | C31H43NO7 |
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Average Mass | 541.6850 Da |
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Monoisotopic Mass | 541.30395 Da |
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IUPAC Name | {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate |
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Traditional Name | {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CCN1CC2(C)CCC(O)C34C5CC6CCC5(C(CC23)C14)C(O)C6(O)COC(=O)C1=CC=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C31H43NO7/c1-5-32-15-28(2)10-9-24(33)31-22(28)14-19(25(31)32)29-11-8-18(13-23(29)31)30(36,27(29)35)16-39-26(34)17-6-7-20(37-3)21(12-17)38-4/h6-7,12,18-19,22-25,27,33,35-36H,5,8-11,13-16H2,1-4H3 |
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InChI Key | UDPBCPHMMKEEBT-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 danudatine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the danudatine skeleton, which is a hexacyclic compound with an additional C-20-C7 bond in the atisine skeleton. |
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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 | Danudatine-type diterpenoid alkaloids |
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Alternative Parents | |
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Substituents | - Danudatine-type diterpenoid alkaloid
- M-methoxybenzoic acid or derivatives
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Dimethoxybenzene
- O-dimethoxybenzene
- Benzoic acid or derivatives
- Alkaloid or derivatives
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- Azepane
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Piperidine
- Tertiary alcohol
- Cyclic alcohol
- Tertiary amine
- Amino acid or derivatives
- Secondary alcohol
- Tertiary aliphatic amine
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organooxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Alcohol
- Amine
- Hydrocarbon derivative
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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