Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 05:31:02 UTC |
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Updated at | 2022-09-06 05:31:02 UTC |
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NP-MRD ID | NP0226469 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | {6-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. {6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Tetragonia tetragonoides. {6-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(O)C2=C(OC(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2=O)C=C1OC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C43H48O25/c1-60-38-21(63-41-35(58)33(56)29(52)24(66-41)14-61-25(49)9-3-15-2-8-18(47)19(48)10-15)11-20-26(30(38)53)31(54)39(37(62-20)16-4-6-17(46)7-5-16)67-43-40(34(57)28(51)23(13-45)65-43)68-42-36(59)32(55)27(50)22(12-44)64-42/h2-11,22-24,27-29,32-36,40-48,50-53,55-59H,12-14H2,1H3 |
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Synonyms | Value | Source |
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{6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C43H48O25 |
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Average Mass | 964.8320 Da |
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Monoisotopic Mass | 964.24847 Da |
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IUPAC Name | {6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | {6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C2=C(OC(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2=O)C=C1OC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C43H48O25/c1-60-38-21(63-41-35(58)33(56)29(52)24(66-41)14-61-25(49)9-3-15-2-8-18(47)19(48)10-15)11-20-26(30(38)53)31(54)39(37(62-20)16-4-6-17(46)7-5-16)67-43-40(34(57)28(51)23(13-45)65-43)68-42-36(59)32(55)27(50)22(12-44)64-42/h2-11,22-24,27-29,32-36,40-48,50-53,55-59H,12-14H2,1H3 |
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InChI Key | FIYDHKILJOOOJT-UHFFFAOYSA-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 flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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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 | Flavonoid glycosides |
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Direct Parent | Flavonoid-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- 6-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Disaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Styrene
- Anisole
- Catechol
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Fatty acyl
- Pyran
- Oxane
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Alcohol
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- 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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