Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 19:16:34 UTC |
---|
Updated at | 2022-09-09 19:16:34 UTC |
---|
NP-MRD ID | NP0289203 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4-hydroxy-1-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl}-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate |
---|
Description | 9-Hydroxy-14-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-4-yl}-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-5-yl 2-(methylamino)benzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4-hydroxy-1-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl}-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate is found in Feroniella lucida. 9-Hydroxy-14-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-4-yl}-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-5-yl 2-(methylamino)benzoate is a moderately basic compound (based on its pKa). |
---|
Structure | CNC1=CC=CC=C1C(=O)OC1CCC2(C)C3CCC4(C)C(CC=C4C3(C)C(O)CC2C1(C)C)C1CC(O)C2OC1OC2(C)C InChI=1S/C38H55NO6/c1-34(2)28-20-29(41)38(7)26-14-13-23(22-19-25(40)31-35(3,4)45-33(22)44-31)36(26,5)17-15-27(38)37(28,6)18-16-30(34)43-32(42)21-11-9-10-12-24(21)39-8/h9-12,14,22-23,25,27-31,33,39-41H,13,15-20H2,1-8H3 |
---|
Synonyms | Value | Source |
---|
9-Hydroxy-14-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl}-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-11-en-5-yl 2-(methylamino)benzoic acid | Generator | 9-Hydroxy-14-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl}-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-5-yl 2-(methylamino)benzoic acid | Generator |
|
---|
Chemical Formula | C38H55NO6 |
---|
Average Mass | 621.8590 Da |
---|
Monoisotopic Mass | 621.40294 Da |
---|
IUPAC Name | 9-hydroxy-14-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl}-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-5-yl 2-(methylamino)benzoate |
---|
Traditional Name | 9-hydroxy-14-{2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl}-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-5-yl 2-(methylamino)benzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CNC1=CC=CC=C1C(=O)OC1CCC2(C)C3CCC4(C)C(CC=C4C3(C)C(O)CC2C1(C)C)C1CC(O)C2OC1OC2(C)C |
---|
InChI Identifier | InChI=1S/C38H55NO6/c1-34(2)28-20-29(41)38(7)26-14-13-23(22-19-25(40)31-35(3,4)45-33(22)44-31)36(26,5)17-15-27(38)37(28,6)18-16-30(34)43-32(42)21-11-9-10-12-24(21)39-8/h9-12,14,22-23,25,27-31,33,39-41H,13,15-20H2,1-8H3 |
---|
InChI Key | BRFQVMOVBFUJOV-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 triterpenoids. These are terpene molecules containing six isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Triterpenoids |
---|
Direct Parent | Triterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- 23-hydroxysteroid
- Hydroxysteroid
- 7-hydroxysteroid
- Steroid
- Aminobenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Phenylalkylamine
- Aniline or substituted anilines
- Oxepane
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Vinylogous amide
- Meta-dioxolane
- Cyclic alcohol
- Secondary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary amine
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Amine
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|