Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 17:22:56 UTC |
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Updated at | 2022-09-10 17:22:56 UTC |
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NP-MRD ID | NP0303210 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5'-{[5-(hept-1-en-1-yl)-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0?,?]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl 3-hydroxy-2,2-dimethylbutanoate |
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Description | 5'-{[5-(Hept-1-en-1-yl)-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0¹,³]Undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]Heptane-6,4':2',2''-Bis(oxolane)]-3-yl 3-hydroxy-2,2-dimethylbutanoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. It was first documented in 2022 (PMID: 36116068). Based on a literature review a significant number of articles have been published on 5'-{[5-(hept-1-en-1-yl)-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0¹,³]Undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]Heptane-6,4':2',2''-Bis(oxolane)]-3-yl 3-hydroxy-2,2-dimethylbutanoate (PMID: 36116067) (PMID: 36116066) (PMID: 36116065) (PMID: 36116064). |
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Structure | CCCCCC=CC1=C(COC2OC3(CC(C)C(=O)O3)CC22C3CC2C(=C)C(C3)OC(=O)C(C)(C)C(C)O)C2OC(C)(C)C(O)CC22OC2C1O InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3 |
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Synonyms | Value | Source |
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5'-{[5-(hept-1-en-1-yl)-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0,]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl 3-hydroxy-2,2-dimethylbutanoic acid | Generator |
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Chemical Formula | C40H58O11 |
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Average Mass | 714.8930 Da |
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Monoisotopic Mass | 714.39791 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC=CC1=C(COC2OC3(CC(C)C(=O)O3)CC22C3CC2C(=C)C(C3)OC(=O)C(C)(C)C(C)O)C2OC(C)(C)C(O)CC22OC2C1O |
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InChI Identifier | InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3 |
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InChI Key | BAZNGCGCXFHYTO-UHFFFAOYSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Monoterpenoid
- Nopinane monoterpenoid
- Pinane monoterpenoid
- Ketal
- Fatty acid ester
- Beta-hydroxy acid
- Fatty acyl
- Oxane
- Hydroxy acid
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 ]
- LOTUS database [Link]
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