Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 11:47:20 UTC |
---|
Updated at | 2022-09-09 11:47:20 UTC |
---|
NP-MRD ID | NP0284189 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {[(4e,6s,8s,9s,10e,12s,13r,14s,16r)-3,6,13-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid |
---|
Description | CHEMBL2087235 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. {[(4e,6s,8s,9s,10e,12s,13r,14s,16r)-3,6,13-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on CHEMBL2087235. |
---|
Structure | CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(N=C(O)\C(C)=C\[C@@H](O)C[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O InChI=1S/C29H42N2O10/c1-14-8-19-25(35)20(13-21(33)27(19)40-7)31-28(36)17(4)11-18(32)12-23(39-6)26(41-29(30)37)16(3)10-15(2)24(34)22(9-14)38-5/h10-11,13-15,18,22-24,26,32,34H,8-9,12H2,1-7H3,(H2,30,37)(H,31,36)/b16-10+,17-11+/t14-,15+,18-,22+,23+,24-,26+/m1/s1 |
---|
Synonyms | Value | Source |
---|
(4R)-4,5-Dihydro-4-hydroxygeldanamycin | MeSH | (4S)-4,5-Dihydro-4-hydroxygeldanamycin | MeSH |
|
---|
Chemical Formula | C29H42N2O10 |
---|
Average Mass | 578.6590 Da |
---|
Monoisotopic Mass | 578.28395 Da |
---|
IUPAC Name | {[(4E,6S,8S,9S,10E,12S,13R,14S,16R)-3,6,13-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid |
---|
Traditional Name | {[(4E,6S,8S,9S,10E,12S,13R,14S,16R)-3,6,13-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(N=C(O)\C(C)=C\[C@@H](O)C[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O |
---|
InChI Identifier | InChI=1S/C29H42N2O10/c1-14-8-19-25(35)20(13-21(33)27(19)40-7)31-28(36)17(4)11-18(32)12-23(39-6)26(41-29(30)37)16(3)10-15(2)24(34)22(9-14)38-5/h10-11,13-15,18,22-24,26,32,34H,8-9,12H2,1-7H3,(H2,30,37)(H,31,36)/b16-10+,17-11+/t14-,15+,18-,22+,23+,24-,26+/m1/s1 |
---|
InChI Key | HNYXYDNFRIJYMY-HBDFPOJRSA-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Macrolactams |
---|
Sub Class | Not Available |
---|
Direct Parent | Macrolactams |
---|
Alternative Parents | |
---|
Substituents | - Macrolactam
- Vinylogous ester
- Vinylogous amide
- Carbamic acid ester
- Carboxamide group
- Ketone
- Lactam
- Secondary alcohol
- Secondary carboxylic acid amide
- Cyclic ketone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- 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 | |
---|