| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 18:28:39 UTC |
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| Updated at | 2022-09-08 18:28:39 UTC |
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| NP-MRD ID | NP0272003 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3s)-3-{2,4-dihydroxy-3-[(2e)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
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| Description | (3S)-3-{2,4-dihydroxy-3-[(2E)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. (3s)-3-{2,4-dihydroxy-3-[(2e)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one is found in Campylotropis hirtella. Based on a literature review very few articles have been published on (3S)-3-{2,4-dihydroxy-3-[(2E)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one. |
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| Structure | C\C(CCCC(C)(C)O)=C/CC1=C(O)C=CC([C@H]2COC3=CC(O)=CC(O)=C3C2=O)=C1O InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3/b14-6+/t18-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C25H30O7 |
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| Average Mass | 442.5080 Da |
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| Monoisotopic Mass | 442.19915 Da |
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| IUPAC Name | (3S)-3-{2,4-dihydroxy-3-[(2E)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | (3S)-3-{2,4-dihydroxy-3-[(2E)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | C\C(CCCC(C)(C)O)=C/CC1=C(O)C=CC([C@H]2COC3=CC(O)=CC(O)=C3C2=O)=C1O |
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| InChI Identifier | InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3/b14-6+/t18-/m1/s1 |
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| InChI Key | MFAXFSSSKGTNQR-KRPRSCCNSA-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 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. |
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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 | Isoflavans |
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| Direct Parent | 3'-prenylated isoflavanones |
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| Alternative Parents | |
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| Substituents | - 3'-prenylated isoflavanone
- Isoflavanol
- Hydroxyisoflavonoid
- Chromone
- 1-benzopyran
- Chromane
- Benzopyran
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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