Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 06:13:05 UTC |
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Updated at | 2022-09-10 06:13:05 UTC |
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NP-MRD ID | NP0296565 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s)-2-{4-[(2s,3r,4r,5s)-5-(4-{[(1r,2s)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol |
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Description | (1R,2S)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2S)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol 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. (1r,2s)-2-{4-[(2s,3r,4r,5s)-5-(4-{[(1r,2s)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol is found in Saururus chinensis. It was first documented in 2022 (PMID: 36116068). Based on a literature review a significant number of articles have been published on (1R,2S)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2S)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol (PMID: 36116067) (PMID: 36116066) (PMID: 36116065) (PMID: 36116064) (PMID: 36116063) (PMID: 36116062). |
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Structure | COC1=CC=C(C=C1OC)[C@@H](O)[C@H](C)OC1=CC=C(C=C1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)C1=CC=C(O[C@@H](C)[C@H](O)C2=CC=C3OCOC3=C2)C(OC)=C1 InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24+,25+,38+,39+,40+,41+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C41H48O11 |
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Average Mass | 716.8240 Da |
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Monoisotopic Mass | 716.31966 Da |
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IUPAC Name | (1R,2S)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2S)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol |
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Traditional Name | (1R,2S)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2S)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-(3,4-dimethoxyphenyl)propan-1-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1OC)[C@@H](O)[C@H](C)OC1=CC=C(C=C1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)C1=CC=C(O[C@@H](C)[C@H](O)C2=CC=C3OCOC3=C2)C(OC)=C1 |
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InChI Identifier | InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24+,25+,38+,39+,40+,41+/m1/s1 |
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InChI Key | GSWZMFDCPMPHDL-KAIGSKKPSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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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 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Tetrahydrofuran lignans |
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Direct Parent | 7,7'-epoxylignans |
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Alternative Parents | |
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Substituents | - 7,7p-epoxylignan
- Dibenzylbutane lignan skeleton
- Dimethoxybenzene
- O-dimethoxybenzene
- Benzodioxole
- Phenylpropane
- Methoxybenzene
- Anisole
- Phenol ether
- Phenoxy compound
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic alcohol
- Organic oxygen 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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General References | - Anraku T: Anoxia/reoxygenation enhances spontaneous contractile activity via TRPA1 channel and COX2 activation in isolated rat whole bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25045. [PubMed:36116068 ]
- DeLong JP, Cressler CE: Stochasticity directs adaptive evolution toward nonequilibrium evolutionary attractors. Ecology. 2022 Sep 18:e3873. doi: 10.1002/ecy.3873. [PubMed:36116067 ]
- Liu H, Shu F, Xu H, Ji C, Wang Y, Lou X, Luo P, Xiao S, Xia Z, Lv K: Ablative fractional carbon dioxide laser improves quality of life in patients with extensive burn scars: A nested case-control study. Lasers Surg Med. 2022 Sep 18. doi: 10.1002/lsm.23603. [PubMed:36116066 ]
- Forcillo J, Robert-Halabi M, Soulez G, Potvin J: Transcatheter occlusion of a left ventricular outflow tract pseudoaneurysm using a "plug and coil" strategy. J Card Surg. 2022 Sep 18. doi: 10.1111/jocs.16963. [PubMed:36116065 ]
- Onur R, Bayrak O, Coskun B, Tahra A, Ocakoglu G, Buyuran G, Mega E, Gungor Ugurlucan F, Ozturk GB: Clinical preferences and treatment attitudes among urologists, gynecologists, and geriatricians: An independent online questionnaire survey for comparison of treatment choices in the management of overactive bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25050. [PubMed:36116064 ]
- Enemchukwu E, Cameron A: Management of complex OAB patients: A call to action. Neurourol Urodyn. 2022 Nov;41(8):1938-1939. doi: 10.1002/nau.25048. Epub 2022 Sep 18. [PubMed:36116063 ]
- Binder MS, Wu Y, Baker JW, Rowe JF, Wyatt DA, Choate C, Poelzing S, Joseph M: A retrospective comparison of albumin versus mannitol priming fluid with relation to postoperative atrial fibrillation. J Card Surg. 2022 Nov;37(11):3485-3491. doi: 10.1111/jocs.16960. Epub 2022 Sep 18. [PubMed:36116062 ]
- Hirani R, Ohira S, Spielvogel D, De La Pena C, Kai M: Insertion of durable left ventricular assist device with repair of ischemic ventricular septal rupture. J Card Surg. 2022 Nov;37(11):3896-3898. doi: 10.1111/jocs.16952. Epub 2022 Sep 18. [PubMed:36116061 ]
- Perrig PL, Lambertucci SA, Donadio E, Smith JA, Middleton AD, Pauli JN: Risk effects cascade up to an obligate scavenger. Ecology. 2022 Sep 18:e3871. doi: 10.1002/ecy.3871. [PubMed:36116060 ]
- Llerena-Velastegui J, Vaca-Perez P, Vasavada A: Surgical treatment of primary cardiac tumors in the contemporary era: A single-center analysis. J Card Surg. 2022 Nov;37(11):4003. doi: 10.1111/jocs.16961. Epub 2022 Sep 18. [PubMed:36116059 ]
- LOTUS database [Link]
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