| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-30 20:02:19 UTC |
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| Updated at | 2024-09-03 04:18:15 UTC |
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| NP-MRD ID | NP0332172 |
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| Natural Product DOI | https://doi.org/10.57994/1332 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Paraconulone D |
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| Description | Paraconulone D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Paraconulone D was first documented in 2023 (PMID: 37159940). Based on a literature review very few articles have been published on Paraconulone D. |
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| Structure | C[C@H](COC(C)=O)[C@]1(O)C[C@]2(C)[C@@H](C)C(=O)[C@@H]3[C@@H]4[C@H]([C@@H]3C2=CC1=O)C1=CC(=O)[C@@](O)(C[C@]1(C)[C@@H](C)C4=O)[C@H](C)COC(C)=O InChI=1S/C34H44O10/c1-15(11-43-19(5)35)33(41)13-31(7)17(3)29(39)27-25(21(31)9-23(33)37)26-22-10-24(38)34(42,16(2)12-44-20(6)36)14-32(22,8)18(4)30(40)28(26)27/h9-10,15-18,25-28,41-42H,11-14H2,1-8H3/t15-,16-,17+,18+,25+,26+,27+,28+,31-,32-,33-,34-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C34H44O10 |
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| Average Mass | 612.7160 Da |
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| Monoisotopic Mass | 612.29345 Da |
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| IUPAC Name | (2R)-2-[(1S,2S,6R,8R,9R,11S,12S,14R,15R,17R)-17-[(2R)-1-(acetyloxy)propan-2-yl]-6,17-dihydroxy-8,9,14,15-tetramethyl-5,10,13,18-tetraoxopentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{15,20}]icosa-3,19-dien-6-yl]propyl acetate |
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| Traditional Name | (2R)-2-[(1S,2S,6R,8R,9R,11S,12S,14R,15R,17R)-17-[(2R)-1-(acetyloxy)propan-2-yl]-6,17-dihydroxy-8,9,14,15-tetramethyl-5,10,13,18-tetraoxopentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{15,20}]icosa-3,19-dien-6-yl]propyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](COC(C)=O)[C@]1(O)C[C@]2(C)[C@@H](C)C(=O)[C@@H]3[C@@H]4[C@H]([C@@H]3C2=CC1=O)C1=CC(=O)[C@@](O)(C[C@]1(C)[C@@H](C)C4=O)[C@H](C)COC(C)=O |
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| InChI Identifier | InChI=1S/C34H44O10/c1-15(11-43-19(5)35)33(41)13-31(7)17(3)29(39)27-25(21(31)9-23(33)37)26-22-10-24(38)34(42,16(2)12-44-20(6)36)14-32(22,8)18(4)30(40)28(26)27/h9-10,15-18,25-28,41-42H,11-14H2,1-8H3/t15-,16-,17+,18+,25+,26+,27+,28+,31-,32-,33-,34-/m1/s1 |
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| InChI Key | HKBCSCHJCHOYMF-IVJWBLINSA-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
- Fatty alcohol ester
- Cyclohexenone
- Dicarboxylic acid or derivatives
- Acyloin
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Enone
- Alpha-hydroxy ketone
- Acryloyl-group
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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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