| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:52:09 UTC |
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| Updated at | 2022-09-12 09:52:09 UTC |
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| NP-MRD ID | NP0327357 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2s,10s)-2,10-dihydroxy-14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-3,6,11,13,15-pentaen-5-one |
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| Description | Hydroxycristacarpone belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. (1r,2s,10s)-2,10-dihydroxy-14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-3,6,11,13,15-pentaen-5-one is found in Erythrina fusca, Erythrina subumbrans and Erythrina variegata. (1r,2s,10s)-2,10-dihydroxy-14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-3,6,11,13,15-pentaen-5-one was first documented in 2008 (PMID: 18171023). Based on a literature review very few articles have been published on Hydroxycristacarpone (PMID: 20079815). |
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| Structure | COC1=CC=C2C(O[C@@H]3[C@@]2(O)COC2=CC(=O)C=C[C@]32O)=C1CC=C(C)C InChI=1S/C21H22O6/c1-12(2)4-5-14-16(25-3)7-6-15-18(14)27-19-20(23)9-8-13(22)10-17(20)26-11-21(15,19)24/h4,6-10,19,23-24H,5,11H2,1-3H3/t19-,20+,21+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H22O6 |
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| Average Mass | 370.4010 Da |
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| Monoisotopic Mass | 370.14164 Da |
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| IUPAC Name | (1R,2S,10S)-2,10-dihydroxy-14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-3,6,11,13,15-pentaen-5-one |
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| Traditional Name | (1R,2S,10S)-2,10-dihydroxy-14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-3,6,11,13,15-pentaen-5-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C(O[C@@H]3[C@@]2(O)COC2=CC(=O)C=C[C@]32O)=C1CC=C(C)C |
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| InChI Identifier | InChI=1S/C21H22O6/c1-12(2)4-5-14-16(25-3)7-6-15-18(14)27-19-20(23)9-8-13(22)10-17(20)26-11-21(15,19)24/h4,6-10,19,23-24H,5,11H2,1-3H3/t19-,20+,21+/m0/s1 |
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| InChI Key | XDJKLTBEDCQEBP-PWRODBHTSA-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 coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Coumarans |
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| Sub Class | Not Available |
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| Direct Parent | Coumarans |
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| Alternative Parents | |
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| Substituents | - Coumaran
- Anisole
- Phenol ether
- Alkyl aryl ether
- Oxane
- Benzenoid
- Tertiary alcohol
- Vinylogous ester
- Ketone
- Cyclic ketone
- Oxacycle
- Ether
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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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