| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-22 19:05:34 UTC |
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| Updated at | 2024-09-03 04:22:35 UTC |
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| NP-MRD ID | NP0333461 |
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| Natural Product DOI | https://doi.org/10.57994/2911 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Oblarotenoid D |
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| Description | CHEMBL4205461 belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. Oblarotenoid D was first documented in 2024 (PMID: 38579352). Based on a literature review very few articles have been published on CHEMBL4205461. |
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| Structure | [H][C@@]12COC3=C(C=C(OC)C4=C3OCO4)[C@]1(O)C(=O)C1=CC=C(OC)C=C1O2 InChI=1S/C19H16O8/c1-22-9-3-4-10-12(5-9)27-14-7-24-15-11(19(14,21)18(10)20)6-13(23-2)16-17(15)26-8-25-16/h3-6,14,21H,7-8H2,1-2H3/t14-,19-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H16O8 |
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| Average Mass | 372.3290 Da |
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| Monoisotopic Mass | 372.08452 Da |
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| IUPAC Name | (1R,13R)-1-hydroxy-4,17-dimethoxy-6,8,11,14-tetraoxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{15,20}]henicosa-2(10),3,5(9),15,17,19-hexaen-21-one |
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| Traditional Name | (1R,13R)-1-hydroxy-4,17-dimethoxy-6,8,11,14-tetraoxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{15,20}]henicosa-2(10),3,5(9),15,17,19-hexaen-21-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12COC3=C(C=C(OC)C4=C3OCO4)[C@]1(O)C(=O)C1=CC=C(OC)C=C1O2 |
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| InChI Identifier | InChI=1S/C19H16O8/c1-22-9-3-4-10-12(5-9)27-14-7-24-15-11(19(14,21)18(10)20)6-13(23-2)16-17(15)26-8-25-16/h3-6,14,21H,7-8H2,1-2H3/t14-,19-/m1/s1 |
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| InChI Key | NHLXYJFMCIBAGA-AUUYWEPGSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mate.erdelyi@kemi.uu.se | Uppsala University | Mate Erdelyi | 2024-06-22 | View Spectrum | | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mate.erdelyi@kemi.uu.se | Uppsala University | Mate Erdelyi | 2024-06-22 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mate.erdelyi@kemi.uu.se | Uppsala University | Mate Erdelyi | 2024-06-22 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mate.erdelyi@kemi.uu.se | Uppsala University | Mate Erdelyi | 2024-06-22 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mate.erdelyi@kemi.uu.se | Uppsala University | Mate Erdelyi | 2024-06-22 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental) | mate.erdelyi@kemi.uu.se | Uppsala University | Mate Erdelyi | 2024-06-22 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | mate.erdelyi@kemi.uu.se | Uppsala University | Mate Erdelyi | 2024-06-22 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Millettia oblata ssp. teitensis | | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. |
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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 | Rotenoids |
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| Direct Parent | Rotenones |
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| Alternative Parents | |
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| Substituents | - Rotenone or derivatives
- Isoflavanone
- Isoflavan
- Chromone
- 1-benzopyran
- Benzopyran
- Chromane
- Benzodioxole
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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