Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 23:16:03 UTC |
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Updated at | 2022-09-08 23:16:03 UTC |
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NP-MRD ID | NP0275501 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid |
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Description | 5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoic acid belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton. 2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid is found in Bufo gargarizans. 5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoic acid is a very strong basic compound (based on its pKa). |
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Structure | CC12CCC3C(CCC4(O)CC(CCC34C)OC(=O)CCCCCCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1 InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41) |
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Synonyms | Value | Source |
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5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoate | Generator | 5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoate | Generator |
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Chemical Formula | C38H58N4O9 |
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Average Mass | 714.9010 Da |
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Monoisotopic Mass | 714.42038 Da |
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IUPAC Name | 5-carbamimidamido-2-(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)pentanoic acid |
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Traditional Name | 5-carbamimidamido-2-(8-{[7,11-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(CCC4(O)CC(CCC34C)OC(=O)CCCCCCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1 |
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InChI Identifier | InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41) |
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InChI Key | NVQQTFUNFWUIQD-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 himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane 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 | Sesquiterpenoids |
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Direct Parent | Himachalane and lippifoliane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Lippifoliane sesquiterpenoid
- Cyclohexenone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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