| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 01:53:08 UTC |
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| Updated at | 2022-09-05 01:53:08 UTC |
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| NP-MRD ID | NP0205860 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,14s)-7,7-dimethyl-14-(3-methylbut-2-en-1-yl)-6,12,18,20,24-pentaoxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²¹]tetracosa-2(11),3,5(10),15,17(21),22-hexaen-4-ol |
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| Description | Spirotropin B belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. (1s,14s)-7,7-dimethyl-14-(3-methylbut-2-en-1-yl)-6,12,18,20,24-pentaoxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²¹]tetracosa-2(11),3,5(10),15,17(21),22-hexaen-4-ol is found in Spirotropis longifolia. (1s,14s)-7,7-dimethyl-14-(3-methylbut-2-en-1-yl)-6,12,18,20,24-pentaoxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²¹]tetracosa-2(11),3,5(10),15,17(21),22-hexaen-4-ol was first documented in 2012 (PMID: 22137037). Based on a literature review very few articles have been published on Spirotropin B. |
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| Structure | CC(C)=CC[C@]12COC3=C(C=C(O)C4=C3CCC(C)(C)O4)[C@H]1OC1=CC3=C(OCO3)C=C21 InChI=1S/C26H28O6/c1-14(2)5-8-26-12-28-22-15-6-7-25(3,4)32-23(15)18(27)9-16(22)24(26)31-19-11-21-20(10-17(19)26)29-13-30-21/h5,9-11,24,27H,6-8,12-13H2,1-4H3/t24-,26-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H28O6 |
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| Average Mass | 436.5040 Da |
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| Monoisotopic Mass | 436.18859 Da |
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| IUPAC Name | (1S,14S)-7,7-dimethyl-14-(3-methylbut-2-en-1-yl)-6,12,18,20,24-pentaoxahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]tetracosa-2(11),3,5(10),15,17(21),22-hexaen-4-ol |
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| Traditional Name | (1S,14S)-7,7-dimethyl-14-(3-methylbut-2-en-1-yl)-6,12,18,20,24-pentaoxahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]tetracosa-2(11),3,5(10),15,17(21),22-hexaen-4-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CC[C@]12COC3=C(C=C(O)C4=C3CCC(C)(C)O4)[C@H]1OC1=CC3=C(OCO3)C=C21 |
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| InChI Identifier | InChI=1S/C26H28O6/c1-14(2)5-8-26-12-28-22-15-6-7-25(3,4)32-23(15)18(27)9-16(22)24(26)31-19-11-21-20(10-17(19)26)29-13-30-21/h5,9-11,24,27H,6-8,12-13H2,1-4H3/t24-,26-/m1/s1 |
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| InChI Key | NDKYXXZPTNWIAM-AOYPEHQESA-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 pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isoflavonoids |
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| Sub Class | Furanoisoflavonoids |
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| Direct Parent | Pterocarpans |
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| Alternative Parents | |
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| Substituents | - Isoflavanol
- Pterocarpan
- Isoflavan
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Coumaran
- Benzofuran
- Benzodioxole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Ether
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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