Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 10:29:20 UTC |
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Updated at | 2022-09-09 10:29:20 UTC |
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NP-MRD ID | NP0283288 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[4-(6,8-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Description | {6-[4-(6,8-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. {6-[4-(6,8-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Leucas urticifolia. {6-[4-(6,8-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC=C(C=C2)C2=CC(=O)C3=CC(O)=CC(O)=C3O2)C(O)C1O InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)40-19-8-4-16(5-9-19)23-13-21(33)20-11-18(32)12-22(34)29(20)41-23/h1-13,24,26-28,30-32,34,36-38H,14H2 |
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Synonyms | Value | Source |
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{6-[4-(6,8-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C30H26O12 |
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Average Mass | 578.5260 Da |
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Monoisotopic Mass | 578.14243 Da |
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IUPAC Name | {6-[4-(6,8-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | {6-[4-(6,8-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC=C(C=C2)C2=CC(=O)C3=CC(O)=CC(O)=C3O2)C(O)C1O |
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InChI Identifier | InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)40-19-8-4-16(5-9-19)23-13-21(33)20-11-18(32)12-22(34)29(20)41-23/h1-13,24,26-28,30-32,34,36-38H,14H2 |
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InChI Key | GBLAJVQSEVWRNT-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 o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
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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 O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid o-glycoside
- Flavonoid-4p-o-glycoside
- Hydroxyflavonoid
- 6-hydroxyflavonoid
- 8-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Coumaric acid ester
- Hydroxycinnamic acid or derivatives
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Phenol ether
- Phenoxy compound
- Styrene
- Fatty acid ester
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Benzenoid
- Oxane
- Fatty acyl
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- 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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