Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 23:29:47 UTC |
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Updated at | 2022-09-11 23:29:47 UTC |
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NP-MRD ID | NP0321339 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid |
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Description | BACULIFERIN A belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid is found in Iotrochota baculifera. BACULIFERIN A is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1=CC=C(CCN2C3=C(C(=O)C4=CC(O)=C(O)C=C4C3=C3C2=C(C(=O)C2=CC(O)=C(OS(O)(=O)=O)C=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1 InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-14-30(48)29(47)13-21(23)35(37)36-22-16-32(55-56(52,53)54)31(49)15-24(22)40(51)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-49H,9-10H2,(H,52,53,54) |
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Synonyms | Not Available |
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Chemical Formula | C40H27NO14S |
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Average Mass | 777.7100 Da |
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Monoisotopic Mass | 777.11523 Da |
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IUPAC Name | [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid |
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Traditional Name | [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C(CCN2C3=C(C(=O)C4=CC(O)=C(O)C=C4C3=C3C2=C(C(=O)C2=CC(O)=C(OS(O)(=O)=O)C=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1 |
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InChI Identifier | InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-14-30(48)29(47)13-21(23)35(37)36-22-16-32(55-56(52,53)54)31(49)15-24(22)40(51)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-49H,9-10H2,(H,52,53,54) |
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InChI Key | HRFXOPOJRBCNFQ-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 phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Phenylnaphthalenes |
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Direct Parent | Phenylnaphthalenes |
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Alternative Parents | |
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Substituents | - Phenylnaphthalene
- Carbazole
- 2-naphthol
- Arylsulfate
- Indole or derivatives
- Catechol
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Substituted pyrrole
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Pyrrole
- Vinylogous amide
- Ketone
- Azacycle
- Organoheterocyclic compound
- Polyol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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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