| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-05 20:43:59 UTC |
|---|
| Updated at | 2022-09-05 20:44:00 UTC |
|---|
| NP-MRD ID | NP0219662 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 2-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
|---|
| Description | 2-[5-(3,7-Dimethylocta-2,6-dien-1-yl)-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. 2-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one is found in Morus lhou and Morus nigra. 2-[5-(3,7-Dimethylocta-2,6-dien-1-yl)-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | COC1=CC(O)=C(C=C1CC=C(C)CCC=C(C)C)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-13,24,27-29H,5,7,9,14H2,1-4H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C26H30O6 |
|---|
| Average Mass | 438.5200 Da |
|---|
| Monoisotopic Mass | 438.20424 Da |
|---|
| IUPAC Name | 2-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
|---|
| Traditional Name | 2-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=CC(O)=C(C=C1CC=C(C)CCC=C(C)C)C1CC(=O)C2=C(O)C=C(O)C=C2O1 |
|---|
| InChI Identifier | InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-13,24,27-29H,5,7,9,14H2,1-4H3 |
|---|
| InChI Key | CZVSHXUUSIQWSO-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Flavonoids |
|---|
| Sub Class | Flavans |
|---|
| Direct Parent | 3'-prenylated flavanones |
|---|
| Alternative Parents | |
|---|
| Substituents | - 3'-prenylated flavanone
- 4p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavanone
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Chromone
- Methoxyphenol
- Benzopyran
- Chromane
- 1-benzopyran
- Aromatic monoterpenoid
- Monoterpenoid
- Bicyclic monoterpenoid
- Methoxybenzene
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|