Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 23:29:31 UTC |
---|
Updated at | 2022-09-02 23:29:31 UTC |
---|
NP-MRD ID | NP0164584 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-5-[(2s,3r,4r,5s)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol |
---|
Description | Manassantin B1 belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. 2-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-5-[(2s,3r,4r,5s)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol is found in Saururus chinensis. It was first documented in 2005 (PMID: 15967416). Based on a literature review very few articles have been published on Manassantin B1. |
---|
Structure | COC1=CC=C(C=C1OC)[C@@H](O)[C@@H](C)OC1=CC=C(C=C1O)[C@H]1O[C@@H]([C@H](C)[C@H]1C)C1=CC=C(O[C@H](C)[C@H](O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-34(37(21-29)49-9)51-25(4)39(44)27-11-16-33(46-6)36(20-27)48-8)52-40(22)28-12-14-31(30(42)18-28)50-24(3)38(43)26-10-15-32(45-5)35(19-26)47-7/h10-25,38-44H,1-9H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 |
---|
Synonyms | Value | Source |
---|
Manassantin b | MeSH |
|
---|
Chemical Formula | C41H50O11 |
---|
Average Mass | 718.8400 Da |
---|
Monoisotopic Mass | 718.33531 Da |
---|
IUPAC Name | 2-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-5-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol |
---|
Traditional Name | 2-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-5-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(C=C1OC)[C@@H](O)[C@@H](C)OC1=CC=C(C=C1O)[C@H]1O[C@@H]([C@H](C)[C@H]1C)C1=CC=C(O[C@H](C)[C@H](O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 |
---|
InChI Identifier | InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-34(37(21-29)49-9)51-25(4)39(44)27-11-16-33(46-6)36(20-27)48-8)52-40(22)28-12-14-31(30(42)18-28)50-24(3)38(43)26-10-15-32(45-5)35(19-26)47-7/h10-25,38-44H,1-9H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 |
---|
InChI Key | BHSIFEWQADUTCG-FZBBBUCASA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lignans, neolignans and related compounds |
---|
Class | Furanoid lignans |
---|
Sub Class | Tetrahydrofuran lignans |
---|
Direct Parent | 7,7'-epoxylignans |
---|
Alternative Parents | |
---|
Substituents | - 7,7p-epoxylignan
- Dibenzylbutane lignan skeleton
- Dimethoxybenzene
- O-dimethoxybenzene
- Phenylpropane
- Anisole
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Oxolane
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic alcohol
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 | |
---|