Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 00:45:40 UTC |
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Updated at | 2022-09-06 00:45:40 UTC |
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NP-MRD ID | NP0222827 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid |
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Description | (3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid is found in Oedera genistifolia. Based on a literature review very few articles have been published on (3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid. |
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Structure | C[C@H](CC[C@@]1(C)[C@H](C)[C@H](C[C@@]2(C)[C@@H]1CC(=O)C(O)=C2C)OC(C)=O)CC(O)=O InChI=1S/C22H34O6/c1-12(9-19(25)26)7-8-21(5)13(2)17(28-15(4)23)11-22(6)14(3)20(27)16(24)10-18(21)22/h12-13,17-18,27H,7-11H2,1-6H3,(H,25,26)/t12-,13-,17+,18-,21+,22-/m1/s1 |
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Synonyms | Value | Source |
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(3R)-5-[(1R,2S,3S,4AS,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoate | Generator |
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Chemical Formula | C22H34O6 |
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Average Mass | 394.5080 Da |
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Monoisotopic Mass | 394.23554 Da |
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IUPAC Name | (3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid |
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Traditional Name | (3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CC[C@@]1(C)[C@H](C)[C@H](C[C@@]2(C)[C@@H]1CC(=O)C(O)=C2C)OC(C)=O)CC(O)=O |
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InChI Identifier | InChI=1S/C22H34O6/c1-12(9-19(25)26)7-8-21(5)13(2)17(28-15(4)23)11-22(6)14(3)20(27)16(24)10-18(21)22/h12-13,17-18,27H,7-11H2,1-6H3,(H,25,26)/t12-,13-,17+,18-,21+,22-/m1/s1 |
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InChI Key | LJQHKOKKBQLTOA-GJJPQWRWSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | 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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Carbocyclic fatty acid
- Medium-chain fatty acid
- Branched fatty acid
- Cyclohexenone
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Enol
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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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