| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-30 20:01:45 UTC |
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| Updated at | 2024-09-03 04:18:14 UTC |
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| NP-MRD ID | NP0332170 |
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| Natural Product DOI | https://doi.org/10.57994/1330 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Paraconulone B |
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| Description | Paraconulone B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Paraconulone B was first documented in 2023 (PMID: 37159940). Based on a literature review very few articles have been published on Paraconulone B. |
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| Structure | CO[C@@]12OC[C@@H](C)[C@]1(O)C[C@]1(C)[C@@H](C)C(=O)C(=CC1=C2)C1=CC2=C[C@]3(OC)OC[C@@H](C)[C@]3(O)C[C@]2(C)[C@H](C)C1=O InChI=1S/C32H42O8/c1-17-13-39-31(37-7)11-21-9-23(25(33)19(3)27(21,5)15-29(17,31)35)24-10-22-12-32(38-8)30(36,18(2)14-40-32)16-28(22,6)20(4)26(24)34/h9-12,17-20,35-36H,13-16H2,1-8H3/t17-,18-,19-,20+,27-,28-,29-,30-,31+,32+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H42O8 |
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| Average Mass | 554.6800 Da |
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| Monoisotopic Mass | 554.28797 Da |
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| IUPAC Name | (3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-6-one |
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| Traditional Name | (3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,4H,5H-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,4H,5H-naphtho[2,3-b]furan-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@]12OC[C@@H](C)[C@]1(O)C[C@]1(C)[C@@H](C)C(=O)C(=CC1=C2)C1=CC2=C[C@]3(OC)OC[C@@H](C)[C@]3(O)C[C@]2(C)[C@H](C)C1=O |
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| InChI Identifier | InChI=1S/C32H42O8/c1-17-13-39-31(37-7)11-21-9-23(25(33)19(3)27(21,5)15-29(17,31)35)24-10-22-12-32(38-8)30(36,18(2)14-40-32)16-28(22,6)20(4)26(24)34/h9-12,17-20,35-36H,13-16H2,1-8H3/t17-,18-,19-,20+,27-,28-,29-,30-,31+,32+/m1/s1 |
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| InChI Key | NTXIOFGTCQOPER-RBHLWKHKSA-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 | | 1D NMR | 1H NMR Spectrum (1D, 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 |
| | 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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Naphthofuran
- Ketal
- Cyclohexenone
- Alpha-branched alpha,beta-unsaturated-ketone
- Monosaccharide
- Alpha,beta-unsaturated ketone
- Tetrahydrofuran
- Tertiary alcohol
- Enone
- 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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