Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:09:06 UTC |
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Updated at | 2022-09-12 16:09:06 UTC |
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NP-MRD ID | NP0330623 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(acetyloxy)-5-[5-hydroxy-4-oxo-3,7-bis({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenyl acetate |
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Description | 2-(Acetyloxy)-5-[5-hydroxy-4-oxo-3,7-bis({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenyl acetate 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. 2-(acetyloxy)-5-[5-hydroxy-4-oxo-3,7-bis({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenyl acetate is found in Ifloga spicata. Based on a literature review very few articles have been published on 2-(acetyloxy)-5-[5-hydroxy-4-oxo-3,7-bis({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenyl acetate. |
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Structure | CC(=O)OC1=CC=C(C=C1OC(C)=O)C1=C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 InChI=1S/C31H34O19/c1-10(34)44-15-4-3-12(5-16(15)45-11(2)35)28-29(50-31-27(43)25(41)22(38)19(9-33)49-31)23(39)20-14(36)6-13(7-17(20)47-28)46-30-26(42)24(40)21(37)18(8-32)48-30/h3-7,18-19,21-22,24-27,30-33,36-38,40-43H,8-9H2,1-2H3/t18-,19-,21-,22-,24+,25+,26-,27-,30?,31?/m1/s1 |
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Synonyms | Value | Source |
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2-(Acetyloxy)-5-[5-hydroxy-4-oxo-3,7-bis({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenyl acetic acid | Generator |
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Chemical Formula | C31H34O19 |
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Average Mass | 710.5940 Da |
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Monoisotopic Mass | 710.16943 Da |
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IUPAC Name | 2-(acetyloxy)-5-[5-hydroxy-4-oxo-3,7-bis({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenyl acetate |
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Traditional Name | 2-(acetyloxy)-5-[5-hydroxy-4-oxo-3,7-bis({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=CC=C(C=C1OC(C)=O)C1=C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 |
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InChI Identifier | InChI=1S/C31H34O19/c1-10(34)44-15-4-3-12(5-16(15)45-11(2)35)28-29(50-31-27(43)25(41)22(38)19(9-33)49-31)23(39)20-14(36)6-13(7-17(20)47-28)46-30-26(42)24(40)21(37)18(8-32)48-30/h3-7,18-19,21-22,24-27,30-33,36-38,40-43H,8-9H2,1-2H3/t18-,19-,21-,22-,24+,25+,26-,27-,30?,31?/m1/s1 |
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InChI Key | JVJQREGRJQFQQU-CPGGPPNLSA-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-7-o-glycoside
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Chromone
- 1-benzopyran
- Phenol ester
- Benzopyran
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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