Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 06:34:30 UTC |
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Updated at | 2022-09-10 06:34:31 UTC |
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NP-MRD ID | NP0296778 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,4r,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate |
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Description | (2S,3S,4R,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. (2s,3s,4r,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Tribulus terrestris. It was first documented in 2022 (PMID: 36116068). Based on a literature review a significant number of articles have been published on (2S,3S,4R,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate (PMID: 36116067) (PMID: 36116066) (PMID: 36116065) (PMID: 36116064) (PMID: 36116063) (PMID: 36116062). |
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Structure | COC1=CC(=CC=C1O)C1=C(O[C@@H]2O[C@@H](CO)[C@@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)35)28-30(25(38)24-19(36)11-17(34)12-21(24)42-28)45-31-27(40)26(39)29(22(13-32)43-31)44-23(37)9-4-14-2-6-16(33)7-3-14/h2-12,22,26-27,29,31-36,39-40H,13H2,1H3/b9-4+/t22-,26+,27+,29+,31-/m0/s1 |
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Synonyms | Value | Source |
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(2S,3S,4R,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C31H28O14 |
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Average Mass | 624.5510 Da |
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Monoisotopic Mass | 624.14791 Da |
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IUPAC Name | (2S,3S,4R,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | (2S,3S,4R,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1=C(O[C@@H]2O[C@@H](CO)[C@@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)35)28-30(25(38)24-19(36)11-17(34)12-21(24)42-28)45-31-27(40)26(39)29(22(13-32)43-31)44-23(37)9-4-14-2-6-16(33)7-3-14/h2-12,22,26-27,29,31-36,39-40H,13H2,1H3/b9-4+/t22-,26+,27+,29+,31-/m0/s1 |
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InChI Key | LKWIXESNIMZHTI-FHOKKCHRSA-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 flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Coumaric acid ester
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Hexose monosaccharide
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Phenoxy compound
- Methoxybenzene
- Styrene
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Fatty acid ester
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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