Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 19:18:55 UTC |
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Updated at | 2022-09-05 19:18:55 UTC |
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NP-MRD ID | NP0218604 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5r,6s)-5-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate |
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Description | CHEMBL443432 belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. [(2r,3s,4s,5r,6s)-5-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate is found in Cyclosorus acuminatus. Based on a literature review very few articles have been published on CHEMBL443432. |
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Structure | C[C@@H]1O[C@@H](OC2=CC=C(O)C=C2[C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H]1O InChI=1S/C33H38O18/c1-12-26(41)29(51-32-30(46-14(3)35)28(43)27(42)24(50-32)11-44-13(2)34)31(47-15(4)36)33(45-12)49-21-6-5-16(37)7-18(21)22-10-20(40)25-19(39)8-17(38)9-23(25)48-22/h5-9,12,22,24,26-33,37-39,41-43H,10-11H2,1-4H3/t12-,22-,24+,26-,27+,28-,29+,30+,31+,32-,33-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H38O18 |
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Average Mass | 722.6490 Da |
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Monoisotopic Mass | 722.20581 Da |
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IUPAC Name | [(2R,3S,4S,5R,6S)-5-(acetyloxy)-6-{[(2S,3R,4R,5S,6S)-3-(acetyloxy)-2-{2-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate |
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Traditional Name | [(2R,3S,4S,5R,6S)-5-(acetyloxy)-6-{[(2S,3R,4R,5S,6S)-3-(acetyloxy)-2-{2-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1O[C@@H](OC2=CC=C(O)C=C2[C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H]1O |
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InChI Identifier | InChI=1S/C33H38O18/c1-12-26(41)29(51-32-30(46-14(3)35)28(43)27(42)24(50-32)11-44-13(2)34)31(47-15(4)36)33(45-12)49-21-6-5-16(37)7-18(21)22-10-20(40)25-19(39)8-17(38)9-23(25)48-22/h5-9,12,22,24,26-33,37-39,41-43H,10-11H2,1-4H3/t12-,22-,24+,26-,27+,28-,29+,30+,31+,32-,33-/m0/s1 |
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InChI Key | ICNDFIPHAKXPNB-DREMMWLKSA-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 flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavans |
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Direct Parent | Flavanones |
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Alternative Parents | |
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Substituents | - Flavanone
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Phenolic glycoside
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Tricarboxylic acid or derivatives
- 4-alkoxyphenol
- Aryl alkyl ketone
- Aryl ketone
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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