| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-30 20:02:36 UTC |
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| Updated at | 2024-09-03 04:18:15 UTC |
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| NP-MRD ID | NP0332173 |
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| Natural Product DOI | https://doi.org/10.57994/1333 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Paraconulone G |
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| Description | Paraconulone G belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Paraconulone G was first documented in 2023 (PMID: 37159940). Based on a literature review very few articles have been published on Paraconulone G. |
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| Structure | C[C@@H]1CO[C@@]2(O)C[C@]3(C[C@@]12O)C=CC(=O)C(C)=C3C InChI=1S/C15H20O4/c1-9-6-19-15(18)8-13(7-14(9,15)17)5-4-12(16)10(2)11(13)3/h4-5,9,17-18H,6-8H2,1-3H3/t9-,13-,14-,15+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H20O4 |
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| Average Mass | 264.3210 Da |
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| Monoisotopic Mass | 264.13616 Da |
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| IUPAC Name | (1R,3'R,3'aR,6'aS)-3'a,6'a-dihydroxy-3',5,6-trimethyl-2',3',3'a,4',6',6'a-hexahydrospiro[cyclohexane-1,5'-cyclopenta[b]furan]-2,5-dien-4-one |
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| Traditional Name | (1R,3'R,3'aR,6'aS)-3'a,6'a-dihydroxy-3',5,6-trimethyl-2',3',4',6'-tetrahydrospiro[cyclohexane-1,5'-cyclopenta[b]furan]-2,5-dien-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CO[C@@]2(O)C[C@]3(C[C@@]12O)C=CC(=O)C(C)=C3C |
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| InChI Identifier | InChI=1S/C15H20O4/c1-9-6-19-15(18)8-13(7-14(9,15)17)5-4-12(16)10(2)11(13)3/h4-5,9,17-18H,6-8H2,1-3H3/t9-,13-,14-,15+/m1/s1 |
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| InChI Key | CACDSXVEEKDWLX-QUAZDUCUSA-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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| HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | 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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| Paraconiothyrium sporulosum | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Alpha-branched alpha,beta-unsaturated-ketone
- Monosaccharide
- Hemiketal
- Alpha,beta-unsaturated ketone
- Tetrahydrofuran
- Tertiary alcohol
- Enone
- Cyclic alcohol
- Acryloyl-group
- Cyclic ketone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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