| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2024-06-24 12:49:29 UTC |
|---|
| Updated at | 2024-10-07 12:35:13 UTC |
|---|
| NP-MRD ID | NP0333482 |
|---|
| Natural Product DOI | https://doi.org/10.57994/2936 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (±)-Cleichalmyrcin C2 |
|---|
| Description | (±)-Cleichalmyrcin C2 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (±)-Cleichalmyrcin C2. |
|---|
| Structure | COC1=C(C(=O)[C@H]2CC(CCC=C(C)C)=CC[C@@H]2C2=CC=CC=C2)C(O)=C(C)C(O)=C1C=O InChI=1S/C28H32O5/c1-17(2)9-8-10-19-13-14-21(20-11-6-5-7-12-20)22(15-19)27(32)24-26(31)18(3)25(30)23(16-29)28(24)33-4/h5-7,9,11-13,16,21-22,30-31H,8,10,14-15H2,1-4H3/t21-,22+/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C28H32O5 |
|---|
| Average Mass | 448.5590 Da |
|---|
| Monoisotopic Mass | 448.22497 Da |
|---|
| IUPAC Name | 2,4-dihydroxy-6-methoxy-3-methyl-5-[(1S,6S)-3-(4-methylpent-3-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]benzaldehyde |
|---|
| Traditional Name | 2,4-dihydroxy-6-methoxy-3-methyl-5-[(1S,6S)-3-(4-methylpent-3-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]benzaldehyde |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=C(C(=O)[C@H]2CC(CCC=C(C)C)=CC[C@@H]2C2=CC=CC=C2)C(O)=C(C)C(O)=C1C=O |
|---|
| InChI Identifier | InChI=1S/C28H32O5/c1-17(2)9-8-10-19-13-14-21(20-11-6-5-7-12-20)22(15-19)27(32)24-26(31)18(3)25(30)23(16-29)28(24)33-4/h5-7,9,11-13,16,21-22,30-31H,8,10,14-15H2,1-4H3/t21-,22+/m1/s1 |
|---|
| InChI Key | QOIPRDLMSGFLFX-YADHBBJMSA-N |
|---|
| Experimental Spectra |
|---|
|
| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCL3, experimental) | maihieu@snu.ac.kr | Seoul National University | Van-Hieu, MAI | 2024-06-24 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCL3, experimental) | maihieu@snu.ac.kr | Seoul National University | Van-Hieu, MAI | 2024-06-24 | View Spectrum |
| | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | | Species Name | Source | Reference |
|---|
| Syzygium Cleistocalyx operculatus | | |
|
|---|
| Chemical Taxonomy |
|---|
| Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Diterpenoids |
|---|
| Direct Parent | Diterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Diterpenoid
- Linear 1,7-diphenylheptane skeleton
- Alkyl-phenylketone
- Methoxyphenol
- Phenylketone
- Hydroxybenzaldehyde
- Phenoxy compound
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- O-cresol
- Benzoyl
- Benzaldehyde
- Anisole
- Aryl-aldehyde
- Phenol
- Alkyl aryl ether
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Beta-hydroxy ketone
- Monocyclic benzene moiety
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic 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 | |
|---|