| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 19:02:03 UTC |
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| Updated at | 2022-09-11 19:02:03 UTC |
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| NP-MRD ID | NP0318497 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7,17,17-trimethyl-5-(3-methylbut-2-en-1-yl)-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),4(9),5,7,13,15(20),18-heptaen-6-ol |
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| Description | 7,17,17-Trimethyl-5-(3-methylbut-2-en-1-yl)-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol 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. 7,17,17-trimethyl-5-(3-methylbut-2-en-1-yl)-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),4(9),5,7,13,15(20),18-heptaen-6-ol is found in Lespedeza cyrtobotrya. 7,17,17-Trimethyl-5-(3-methylbut-2-en-1-yl)-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)=CCC1=C(O)C(C)=CC2=C1OC1C2COC2=CC3=C(C=CC(C)(C)O3)C=C12 InChI=1S/C26H28O4/c1-14(2)6-7-17-23(27)15(3)10-18-20-13-28-22-12-21-16(8-9-26(4,5)30-21)11-19(22)25(20)29-24(17)18/h6,8-12,20,25,27H,7,13H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H28O4 |
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| Average Mass | 404.5060 Da |
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| Monoisotopic Mass | 404.19876 Da |
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| IUPAC Name | 7,17,17-trimethyl-5-(3-methylbut-2-en-1-yl)-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),4(9),5,7,13,15(20),18-heptaen-6-ol |
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| Traditional Name | 7,17,17-trimethyl-5-(3-methylbut-2-en-1-yl)-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),4(9),5,7,13,15(20),18-heptaen-6-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCC1=C(O)C(C)=CC2=C1OC1C2COC2=CC3=C(C=CC(C)(C)O3)C=C12 |
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| InChI Identifier | InChI=1S/C26H28O4/c1-14(2)6-7-17-23(27)15(3)10-18-20-13-28-22-12-21-16(8-9-26(4,5)30-21)11-19(22)25(20)29-24(17)18/h6,8-12,20,25,27H,7,13H2,1-5H3 |
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| InChI Key | UGKOYAUMAZQEFW-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 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
- Benzofuran
- Coumaran
- Alkyl aryl ether
- Benzenoid
- Ether
- 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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