Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 00:04:24 UTC |
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Updated at | 2022-09-11 00:04:24 UTC |
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NP-MRD ID | NP0307143 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4r,7r,8r,9s,12r)-7,8,11-trihydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2r)-3-methyl-5-oxo-2h-furan-2-yl]-5-oxatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-ene-6,10-dione |
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Description | (3R,3aR,3a1R,4S,7S,8aR)-3,3a,6-Trihydroxy-3a1-(hydroxymethyl)-4,7-dimethyl-7-((R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl)-3a,3a1,4,7,8,8a-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. (2s,4r,7r,8r,9s,12r)-7,8,11-trihydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2r)-3-methyl-5-oxo-2h-furan-2-yl]-5-oxatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-ene-6,10-dione is found in Eurycoma longifolia. Based on a literature review very few articles have been published on (3R,3aR,3a1R,4S,7S,8aR)-3,3a,6-Trihydroxy-3a1-(hydroxymethyl)-4,7-dimethyl-7-((R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl)-3a,3a1,4,7,8,8a-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione. |
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Structure | C[C@@H]1C(=O)C(O)=C2[C@](C)(C[C@H]3OC(=O)[C@H](O)[C@]1(O)[C@@]23CO)[C@@H]1OC(=O)C=C1C InChI=1S/C19H22O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,8-9,14-15,20,23-24,26H,5-6H2,1-3H3/t8-,9-,14+,15-,17+,18-,19+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H22O9 |
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Average Mass | 394.3760 Da |
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Monoisotopic Mass | 394.12638 Da |
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IUPAC Name | (2S,4R,7R,8R,9S,12R)-7,8,11-trihydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]-5-oxatricyclo[6.3.1.0^{4,12}]dodec-1(11)-ene-6,10-dione |
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Traditional Name | (2S,4R,7R,8R,9S,12R)-7,8,11-trihydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.0^{4,12}]dodec-1(11)-ene-6,10-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C(=O)C(O)=C2[C@](C)(C[C@H]3OC(=O)[C@H](O)[C@]1(O)[C@@]23CO)[C@@H]1OC(=O)C=C1C |
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InChI Identifier | InChI=1S/C19H22O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,8-9,14-15,20,23-24,26H,5-6H2,1-3H3/t8-,9-,14+,15-,17+,18-,19+/m1/s1 |
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InChI Key | KFTXUZYEPRMYJV-HTPTWFILSA-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 quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. |
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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 | Terpene lactones |
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Direct Parent | Quassinoids |
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Alternative Parents | |
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Substituents | - Quassinoid
- Delta valerolactone
- Delta_valerolactone
- Cyclohexenone
- 2-furanone
- Dicarboxylic acid or derivatives
- Oxane
- Enoate ester
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Dihydrofuran
- Cyclic ketone
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Enol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Alcohol
- Primary 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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