Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 06:13:50 UTC |
---|
Updated at | 2022-09-07 06:13:50 UTC |
---|
NP-MRD ID | NP0245224 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-[(2r,3r)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-6-(2-methylprop-1-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid |
---|
Description | CHEMBL463706 belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-[(2r,3r)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-6-(2-methylprop-1-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid is found in Calophyllum brasiliense. Based on a literature review very few articles have been published on CHEMBL463706. |
---|
Structure | C[C@H]1OC2=C(C(=O)[C@@H]1C)C(=O)C(CCC(C)=C)(C=C(C)C)C(O)=C2C(CC(O)=O)C1=CC=CC=C1 InChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C29H34O6 |
---|
Average Mass | 478.5850 Da |
---|
Monoisotopic Mass | 478.23554 Da |
---|
IUPAC Name | 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-6-(2-methylprop-1-en-1-yl)-4,5-dioxo-3,4,5,6-tetrahydro-2H-1-benzopyran-8-yl]-3-phenylpropanoic acid |
---|
Traditional Name | 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-6-(2-methylprop-1-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1OC2=C(C(=O)[C@@H]1C)C(=O)C(CCC(C)=C)(C=C(C)C)C(O)=C2C(CC(O)=O)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1 |
---|
InChI Key | GZNWWAGBASVLIH-JEHKQGMSSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Phenylpropanoic acids |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenylpropanoic acids |
---|
Alternative Parents | |
---|
Substituents | - 3-phenylpropanoic-acid
- Aromatic monoterpenoid
- Benzopyran
- Bicyclic monoterpenoid
- Monoterpenoid
- Dihydropyranone
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous ester
- Ketone
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Organoheterocyclic compound
- Enol
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
---|