Record Information |
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Version | 1.0 |
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Created at | 2024-05-01 23:53:22 UTC |
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Updated at | 2024-05-03 00:10:54 UTC |
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NP-MRD ID | NP0332901 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Delta-8-iso-THC |
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Description | SCHEMBL13214159 belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. It was first documented in 2024 (PMID: 38691895). Based on a literature review a significant number of articles have been published on SCHEMBL13214159 (PMID: 38691894) (PMID: 38691893) (PMID: 38691892) (PMID: 38691891). |
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Structure | CCCCCC1=CC(O)=C2[C@@H]3C[C@@](C)(CC[C@H]3C(C)=C)OC2=C1 InChI=1S/C21H30O2/c1-5-6-7-8-15-11-18(22)20-17-13-21(4,23-19(20)12-15)10-9-16(17)14(2)3/h11-12,16-17,22H,2,5-10,13H2,1,3-4H3/t16-,17+,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H30O2 |
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Average Mass | 314.4690 Da |
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Monoisotopic Mass | 314.22458 Da |
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IUPAC Name | (1R,9R,12R)-9-methyl-5-pentyl-12-(prop-1-en-2-yl)-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol |
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Traditional Name | (1R,9R,12R)-9-methyl-5-pentyl-12-(prop-1-en-2-yl)-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1=CC(O)=C2[C@@H]3C[C@@](C)(CC[C@H]3C(C)=C)OC2=C1 |
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InChI Identifier | InChI=1S/C21H30O2/c1-5-6-7-8-15-11-18(22)20-17-13-21(4,23-19(20)12-15)10-9-16(17)14(2)3/h11-12,16-17,22H,2,5-10,13H2,1,3-4H3/t16-,17+,21+/m0/s1 |
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InChI Key | NUXUDGMVYZUFNQ-CSODHUTKSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, C2D6OS, experimental) | alessio.porta@unipv.it | University of Pavia | Alessio Porta | 2024-05-01 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, CDCl3, experimental) | alessio.porta@unipv.it | University of Pavia | Alessio Porta | 2024-05-01 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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sp. | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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 | - Zhao L, Hao R, Chai Z, Fu W, Yang W, Li C, Liu Q, Jiang Y: DeepOCR: A multi-species deep-learning framework for accurate identification of open chromatin regions in livestock. Comput Biol Chem. 2024 Apr 19;110:108077. doi: 10.1016/j.compbiolchem.2024.108077. [PubMed:38691895 ]
- Sen C, Logashree V, Makde RD, Ghosh B: Amino acid propensities for secondary structures and its variation across protein structures using exhaustive PDB data. Comput Biol Chem. 2024 Apr 24;110:108083. doi: 10.1016/j.compbiolchem.2024.108083. [PubMed:38691894 ]
- Yang R, Xue Z, Li X, Xu T, Zhong Y, Hu S, Qin S, Guo Y: Novel natural osthole-inspired amphiphiles as membrane targeting antibacterials against methicillin-resistant Staphylococcus aureus (MRSA). Eur J Med Chem. 2024 Apr 26;271:116449. doi: 10.1016/j.ejmech.2024.116449. [PubMed:38691893 ]
- Yang Y, Yu Z, Ba Z, Ouyang X, Li B, Yang P, Zhang J, Wang Y, Liu Y, Yang T, Zhao Y, Wu X, Zhong C, Liu H, Zhang Y, Gou S, Ni J: Arginine and tryptophan-rich dendritic antimicrobial peptides that disrupt membranes for bacterial infection in vivo. Eur J Med Chem. 2024 Apr 27;271:116451. doi: 10.1016/j.ejmech.2024.116451. [PubMed:38691892 ]
- Tao Y, Zheng D, Zou W, Guo T, Liao G, Zhou W: Targeting the cysteine biosynthesis pathway in microorganisms: Mechanism, structure, and drug discovery. Eur J Med Chem. 2024 Apr 28;271:116461. doi: 10.1016/j.ejmech.2024.116461. [PubMed:38691891 ]
- Capucciati A, Casali E, Bini A, Doria F, Merli D, Porta A: Easy and Accessible Synthesis of Cannabinoids from CBD. J Nat Prod. 2024 Apr 26;87(4):869-875. doi: 10.1021/acs.jnatprod.3c01117. Epub 2024 Mar 1. [PubMed:38427968 ]
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