Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 22:04:22 UTC |
---|
Updated at | 2022-09-09 22:04:22 UTC |
---|
NP-MRD ID | NP0291104 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1r,3s,6r,12r,15r)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.0¹²,¹⁵]hexadec-9(16)-en-3-ol |
---|
Description | (1R,3aR,5S,8R,12aR)-1,2,3,3a,4,5,6,7,8,9,10,12a-Dodecahydro-1,8,12-trimethyl-4-methylene-1,11-ethanocyclopentacycloundecen-5-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,3s,6r,12r,15r)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.0¹²,¹⁵]hexadec-9(16)-en-3-ol is found in Nasutitermes costalis. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (1R,3aR,5S,8R,12aR)-1,2,3,3a,4,5,6,7,8,9,10,12a-Dodecahydro-1,8,12-trimethyl-4-methylene-1,11-ethanocyclopentacycloundecen-5-ol (PMID: 36115691) (PMID: 36115690) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692) (PMID: 36115689). |
---|
Structure | C[C@H]1CC[C@H](O)C(=C)[C@@H]2CC[C@]3(C)CCC(CC1)=C(C)[C@H]23 InChI=1S/C20H32O/c1-13-5-7-16-9-11-20(4)12-10-17(19(20)14(16)2)15(3)18(21)8-6-13/h13,17-19,21H,3,5-12H2,1-2,4H3/t13-,17+,18+,19-,20+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H32O |
---|
Average Mass | 288.4750 Da |
---|
Monoisotopic Mass | 288.24532 Da |
---|
IUPAC Name | (1R,3S,6R,12R,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.0^{12,15}]hexadec-9(16)-en-3-ol |
---|
Traditional Name | (1R,3S,6R,12R,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.0^{12,15}]hexadec-9(16)-en-3-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1CC[C@H](O)C(=C)[C@@H]2CC[C@]3(C)CCC(CC1)=C(C)[C@H]23 |
---|
InChI Identifier | InChI=1S/C20H32O/c1-13-5-7-16-9-11-20(4)12-10-17(19(20)14(16)2)15(3)18(21)8-6-13/h13,17-19,21H,3,5-12H2,1-2,4H3/t13-,17+,18+,19-,20+/m1/s1 |
---|
InChI Key | IJNHRMZXLSMPNK-KHSUIZDFSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | 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 | - Trinervitane or kempane diterpenoid
- Diterpenoid
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|