Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 20:25:23 UTC |
---|
Updated at | 2022-04-28 20:25:24 UTC |
---|
NP-MRD ID | NP0075113 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (+)-Argentatin F |
---|
Description | (1S,4S,5R,6S,9R,11S,13S,14S,17R,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.0¹,²².0⁴,¹³.0⁵,¹¹.0¹⁷,²²]Tricosa-2,7,20-trien-19-one belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (+)-Argentatin F is found in Parthenium argentatum and Parthenium argentatum x Parthenium tomentosa. Based on a literature review very few articles have been published on (1S,4S,5R,6S,9R,11S,13S,14S,17R,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.0¹,²².0⁴,¹³.0⁵,¹¹.0¹⁷,²²]Tricosa-2,7,20-trien-19-one. |
---|
Structure | C[C@H]1C=C[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]6(C[C@]46C=C[C@@]3(C)[C@@H]12)C=CC(=O)C5(C)C)C(C)(C)O InChI=1S/C30H42O3/c1-18-8-11-23(26(4,5)32)33-19-16-28(7)21-10-9-20-25(2,3)22(31)12-13-29(20)17-30(21,29)15-14-27(28,6)24(18)19/h8,11-15,18-21,23-24,32H,9-10,16-17H2,1-7H3/t18-,19-,20-,21-,23+,24-,27-,28-,29-,30+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C30H42O3 |
---|
Average Mass | 450.6630 Da |
---|
Monoisotopic Mass | 450.31340 Da |
---|
IUPAC Name | (1S,4S,5R,6S,9R,11S,13S,14S,17R,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.0^{1,22}.0^{4,13}.0^{5,11}.0^{17,22}]tricosa-2,7,20-trien-19-one |
---|
Traditional Name | (1S,4S,5R,6S,9R,11S,13S,14S,17R,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.0^{1,22}.0^{4,13}.0^{5,11}.0^{17,22}]tricosa-2,7,20-trien-19-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1C=C[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]6(C[C@]46C=C[C@@]3(C)[C@@H]12)C=CC(=O)C5(C)C)C(C)(C)O |
---|
InChI Identifier | InChI=1S/C30H42O3/c1-18-8-11-23(26(4,5)32)33-19-16-28(7)21-10-9-20-25(2,3)22(31)12-13-29(20)17-30(21,29)15-14-27(28,6)24(18)19/h8,11-15,18-21,23-24,32H,9-10,16-17H2,1-7H3/t18-,19-,20-,21-,23+,24-,27-,28-,29-,30+/m0/s1 |
---|
InChI Key | NTIBTSCXXDBBGU-DAHBKPEISA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Cycloartanols and derivatives |
---|
Direct Parent | Cycloartanols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cycloartanol-skeleton
- Triterpenoid
- 9b,19-cyclo-lanostane-skeleton
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 3-oxosteroid
- 3-oxo-delta-1-steroid
- Delta-1-steroid
- Cyclohexenone
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | |
---|