Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 21:10:44 UTC |
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Updated at | 2021-07-15 17:09:09 UTC |
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NP-MRD ID | NP0011515 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3β,7β,15β-trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-oic acid methyl ester |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | 3Beta,7beta,15beta-trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-oic acid methyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3β,7β,15β-trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-oic acid methyl ester is found in Ganoderma tropicum. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on 3beta,7beta,15beta-trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-oic acid methyl ester (PMID: 23421432) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147). |
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Structure | [H]O[C@]1([H])C([H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C([C@@]([H])(O[H])C([H])([H])[C@]4([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] InChI=1S/C31H46O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,20,22-24,33,35-36H,9-12,14-15H2,1-8H3/t16-,17-,20+,22+,23+,24-,29+,30-,31+/m1/s1 |
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Synonyms | Value | Source |
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3b,7b,15b-Trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-Oate methyl ester | Generator | 3b,7b,15b-Trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-Oic acid methyl ester | Generator | 3beta,7beta,15beta-Trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-Oate methyl ester | Generator | 3Β,7β,15β-trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-Oate methyl ester | Generator | 3Β,7β,15β-trihydroxy- 11,23-dioxo-lanost-8,16-dien-26-Oic acid methyl ester | Generator | Methyl (6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(10),13-dien-14-yl]heptanoic acid | Generator |
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Chemical Formula | C31H46O7 |
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Average Mass | 530.7020 Da |
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Monoisotopic Mass | 530.32435 Da |
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IUPAC Name | methyl (2R,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]heptanoate |
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Traditional Name | methyl (2R,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]heptanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(C)CC(=O)C[C@@H](C)C1=C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O |
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InChI Identifier | InChI=1S/C31H46O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,20,22-24,33,35-36H,9-12,14-15H2,1-8H3/t16-,17?,20+,22+,23+,24-,29+,30-,31+/m1/s1 |
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InChI Key | CWKRZZXKJFNDBT-AXBDTHOQSA-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, 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 |
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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 triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Trihydroxy bile acid, alcohol, or derivatives
- 23-oxosteroid
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 14-alpha-methylsteroid
- 7-hydroxysteroid
- 7-alpha-hydroxysteroid
- 3-beta-hydroxysteroid
- Oxosteroid
- 11-oxosteroid
- Hydroxysteroid
- 15-hydroxysteroid
- 3-hydroxysteroid
- Steroid
- Gamma-keto acid
- Cyclohexenone
- Keto acid
- Methyl ester
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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