Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 12:37:21 UTC |
---|
Updated at | 2022-09-03 12:37:21 UTC |
---|
NP-MRD ID | NP0175217 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4,22-dimethyl (1s,4s,5r,6s,7r,8r,10s,14s,16r,18s,19r,22s,23r,25s,26r)-23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6-methyl-25-[(2-methylbutanoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate |
---|
Description | CHEMBL1774410 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4,22-dimethyl (1s,4s,5r,6s,7r,8r,10s,14s,16r,18s,19r,22s,23r,25s,26r)-23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6-methyl-25-[(2-methylbutanoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate is found in Azadirachta indica. Based on a literature review very few articles have been published on CHEMBL1774410. |
---|
Structure | CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(CO[C@H]3[C@H]4O[C@@H]5C6C[C@@H](O[C@@H]7OC=C[C@]67O)[C@]5(O)[C@@]4(C)[C@@H]4[C@](OC)(OC[C@@]14[C@H]23)C(=O)OC)C(=O)OC InChI=1S/C35H46O16/c1-8-15(2)25(37)49-18-12-19(48-16(3)36)32(27(38)42-5)13-46-21-22(32)31(18)14-47-35(44-7,28(39)43-6)26(31)30(4)24(21)51-23-17-11-20(34(23,30)41)50-29-33(17,40)9-10-45-29/h9-10,15,17-24,26,29,40-41H,8,11-14H2,1-7H3/t15?,17?,18-,19+,20+,21+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34+,35-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C35H46O16 |
---|
Average Mass | 722.7370 Da |
---|
Monoisotopic Mass | 722.27859 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(CO[C@H]3[C@H]4O[C@@H]5C6C[C@@H](O[C@@H]7OC=C[C@]67O)[C@]5(O)[C@@]4(C)[C@@H]4[C@](OC)(OC[C@@]14[C@H]23)C(=O)OC)C(=O)OC |
---|
InChI Identifier | InChI=1S/C35H46O16/c1-8-15(2)25(37)49-18-12-19(48-16(3)36)32(27(38)42-5)13-46-21-22(32)31(18)14-47-35(44-7,28(39)43-6)26(31)30(4)24(21)51-23-17-11-20(34(23,30)41)50-29-33(17,40)9-10-45-29/h9-10,15,17-24,26,29,40-41H,8,11-14H2,1-7H3/t15?,17?,18-,19+,20+,21+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34+,35-/m0/s1 |
---|
InChI Key | ZHEQVVAETFPOND-PDPSVSLISA-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Naphthofurans |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthofurans |
---|
Alternative Parents | |
---|
Substituents | - Tetracarboxylic acid or derivatives
- Naphthofuran
- Furopyran
- Ketal
- Fatty acid ester
- Oxepane
- Fatty acyl
- Pyran
- Oxane
- Cyclic alcohol
- Dihydrofuran
- Methyl ester
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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 | |
---|