Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 23:07:55 UTC |
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Updated at | 2022-09-05 23:07:56 UTC |
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NP-MRD ID | NP0221528 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-(4-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
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Description | 3-(4-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 3-(4-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one is found in Glycosmis pentaphylla. 3-(4-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C(OC)=C1 InChI=1S/C28H32O15/c1-37-13-6-15(30)20-18(7-13)39-8-14(21(20)31)12-3-4-16(17(5-12)38-2)42-26-24(34)23(33)22(32)19(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,19,22-27,29-30,32-36H,9-11H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H32O15 |
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Average Mass | 608.5490 Da |
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Monoisotopic Mass | 608.17412 Da |
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IUPAC Name | 3-(4-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one |
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Traditional Name | 3-(4-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C28H32O15/c1-37-13-6-15(30)20-18(7-13)39-8-14(21(20)31)12-3-4-16(17(5-12)38-2)42-26-24(34)23(33)22(32)19(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,19,22-27,29-30,32-36H,9-11H2,1-2H3 |
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InChI Key | XJIVHUCLIXWULJ-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 isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavonoid O-glycosides |
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Direct Parent | Isoflavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Isoflavonoid o-glycoside
- Isoflavonoid-4p-o-glycoside
- 3p-methoxyisoflavone
- 7-o-methylisoflavone
- Hydroxyisoflavonoid
- Isoflavone
- Phenolic glycoside
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Oxane
- Tertiary alcohol
- Vinylogous acid
- Oxolane
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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