Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-19 17:38:10 UTC |
---|
Updated at | 2021-06-29 23:50:34 UTC |
---|
NP-MRD ID | NP0025538 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 9-O-methyl-4-hydroxyboeravinone B |
---|
Provided By | JEOL Database |
---|
Description | ZINC6520505 belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. 9-O-methyl-4-hydroxyboeravinone B is found in Mirabilis jalapa. It was first documented in 2001 (Yang, S.-W., et al.). Based on a literature review very few articles have been published on ZINC6520505. |
---|
Structure | [H]OC1=C([H])C([H])=C([H])C2=C1O[C@]([H])(O[H])C1=C2C(=O)C2=C(O[H])C(=C(OC([H])([H])[H])C([H])=C2O1)C([H])([H])[H] InChI=1S/C18H14O7/c1-7-10(23-2)6-11-13(14(7)20)15(21)12-8-4-3-5-9(19)16(8)25-18(22)17(12)24-11/h3-6,18-20,22H,1-2H3/t18-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H14O7 |
---|
Average Mass | 342.3030 Da |
---|
Monoisotopic Mass | 342.07395 Da |
---|
IUPAC Name | (6S)-4,6,11-trihydroxy-9-methoxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one |
---|
Traditional Name | (6S)-4,6,11-trihydroxy-9-methoxy-10-methyl-6H-5,7-dioxatetraphen-12-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC1=C([H])C([H])=C([H])C2=C1O[C@]([H])(O[H])C1=C2C(=O)C2=C(O[H])C(=C(OC([H])([H])[H])C([H])=C2O1)C([H])([H])[H] |
---|
InChI Identifier | InChI=1S/C18H14O7/c1-7-10(23-2)6-11-13(14(7)20)15(21)12-8-4-3-5-9(19)16(8)25-18(22)17(12)24-11/h3-6,18-20,22H,1-2H3/t18-/m0/s1 |
---|
InChI Key | HTLOGFXLFFWJOX-SFHVURJKSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Mirabilis jalapa | JEOL database | - Yang, S.-W., et al, J. Nat. Prod. 64, 313 (2001)
|
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | Rotenoids |
---|
Direct Parent | Rotenones |
---|
Alternative Parents | |
---|
Substituents | - Rotenone or derivatives
- Isoflavone
- Chromone
- 1-benzopyran
- Benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
---|