Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:46:28 UTC |
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Updated at | 2022-09-09 21:46:28 UTC |
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NP-MRD ID | NP0290889 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (8ar,9s,10s,12ar)-9-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-6,6,9,10,12a-pentamethyl-1h,2h,7h,8h,8ah,10h,11h,12h-naphtho[2,1-d][1,2]dioxocin-3-one |
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Description | (8AR,9S,10S,12aR)-9-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-6,6,9,10,12a-pentamethyl-1H,2H,3H,6H,7H,8H,8aH,9H,10H,11H,12H,12aH-naphtho[2,1-d][1,2]dioxocin-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (8ar,9s,10s,12ar)-9-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-6,6,9,10,12a-pentamethyl-1h,2h,7h,8h,8ah,10h,11h,12h-naphtho[2,1-d][1,2]dioxocin-3-one is found in Taonia atomaria. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (8aR,9S,10S,12aR)-9-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-6,6,9,10,12a-pentamethyl-1H,2H,3H,6H,7H,8H,8aH,9H,10H,11H,12H,12aH-naphtho[2,1-d][1,2]dioxocin-3-one (PMID: 36115691) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692). |
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Structure | COC1=CC(C)=C(O)C(C[C@@]2(C)[C@@H](C)CC[C@]3(C)[C@@H]2CCC2=C3CCC(=O)OOC2(C)C)=C1 InChI=1S/C28H40O5/c1-17-14-20(31-7)15-19(25(17)30)16-28(6)18(2)12-13-27(5)22-9-11-24(29)32-33-26(3,4)21(22)8-10-23(27)28/h14-15,18,23,30H,8-13,16H2,1-7H3/t18-,23-,27-,28-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H40O5 |
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Average Mass | 456.6230 Da |
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Monoisotopic Mass | 456.28757 Da |
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IUPAC Name | (8aR,9S,10S,12aR)-9-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-6,6,9,10,12a-pentamethyl-1H,2H,3H,6H,7H,8H,8aH,9H,10H,11H,12H,12aH-naphtho[2,1-d][1,2]dioxocin-3-one |
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Traditional Name | (8aR,9S,10S,12aR)-9-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-6,6,9,10,12a-pentamethyl-1H,2H,7H,8H,8aH,10H,11H,12H-naphtho[2,1-d][1,2]dioxocin-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C)=C(O)C(C[C@@]2(C)[C@@H](C)CC[C@]3(C)[C@@H]2CCC2=C3CCC(=O)OOC2(C)C)=C1 |
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InChI Identifier | InChI=1S/C28H40O5/c1-17-14-20(31-7)15-19(25(17)30)16-28(6)18(2)12-13-27(5)22-9-11-24(29)32-33-26(3,4)21(22)8-10-23(27)28/h14-15,18,23,30H,8-13,16H2,1-7H3/t18-,23-,27-,28-/m0/s1 |
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InChI Key | ZVDQLQRXHLAXOG-VBPQGDBQSA-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 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 | - Sesquiterpenoid
- Methoxyphenol
- 4-alkoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- O-cresol
- Oxocin
- Phenol ether
- Alkyl aryl ether
- Toluene
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid salt
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic salt
- 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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