Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 10:40:45 UTC |
---|
Updated at | 2022-09-12 10:40:45 UTC |
---|
NP-MRD ID | NP0327783 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5,6,10-trihydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2h-phenanthren-9-one |
---|
Description | 5,6,10-Trihydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-1,2,3,4,4a,9-hexahydrophenanthren-9-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5,6,10-trihydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2h-phenanthren-9-one is found in Avicennia marina. 5,6,10-Trihydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-1,2,3,4,4a,9-hexahydrophenanthren-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(CO)C1=CC2=C(C(O)=C1O)C1(C)CCCC(C)(C)C1=C(O)C2=O InChI=1S/C20H26O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,21-22,24-25H,5-7,9H2,1-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H26O5 |
---|
Average Mass | 346.4230 Da |
---|
Monoisotopic Mass | 346.17802 Da |
---|
IUPAC Name | 5,6,10-trihydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-1,2,3,4,4a,9-hexahydrophenanthren-9-one |
---|
Traditional Name | 5,6,10-trihydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CO)C1=CC2=C(C(O)=C1O)C1(C)CCCC(C)(C)C1=C(O)C2=O |
---|
InChI Identifier | InChI=1S/C20H26O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,21-22,24-25H,5-7,9H2,1-4H3 |
---|
InChI Key | KPIDDSZEIRXHPH-UHFFFAOYSA-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 | - Abietane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Naphthalene
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Ketone
- Polyol
- Enol
- Primary alcohol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|