Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 03:41:31 UTC |
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Updated at | 2022-09-12 03:41:32 UTC |
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NP-MRD ID | NP0323940 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,2as,4as,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate |
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Description | Melledonal belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. It was first documented in 2009 (PMID: 19795841). Based on a literature review very few articles have been published on Melledonal. |
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Structure | CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(C=O)[C@]12O InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22-,23+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H28O8 |
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Average Mass | 432.4690 Da |
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Monoisotopic Mass | 432.17842 Da |
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IUPAC Name | (2R,2aS,4aS,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate |
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Traditional Name | (2R,2aS,4aS,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(C=O)[C@]12O |
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InChI Identifier | InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22-,23+/m1/s1 |
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InChI Key | BYWJNFQCWYEWHX-GLHKQHFESA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. |
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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 | Melleolides and analogues |
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Alternative Parents | |
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Substituents | - Melleolide-skeleton
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Salicylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- M-cresol
- Resorcinol
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Toluene
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Cyclobutanol
- Carboxylic acid ester
- Carboxylic acid derivative
- Polyol
- Monocarboxylic acid or derivatives
- Aldehyde
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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