Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 22:35:30 UTC |
---|
Updated at | 2022-09-06 22:35:30 UTC |
---|
NP-MRD ID | NP0239083 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3s,6r)-19-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione |
---|
Description | (3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]Henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. (3s,6r)-19-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione is found in Streptomyces venezuelae. Based on a literature review very few articles have been published on (3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]Henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione. |
---|
Structure | C[C@@H]1O[C@H](C[C@@H](O)[C@H]1O)OC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1[C@H]1OC(=O)[C@H](CO)N31 InChI=1S/C27H25NO10/c1-10-6-13-19(15(30)7-10)21-22(28-14(9-29)27(35)38-26(13)28)25(34)20-12(24(21)33)4-3-5-17(20)37-18-8-16(31)23(32)11(2)36-18/h3-7,11,14,16,18,23,26,29-32H,8-9H2,1-2H3/t11-,14-,16+,18-,23-,26+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H25NO10 |
---|
Average Mass | 523.4940 Da |
---|
Monoisotopic Mass | 523.14785 Da |
---|
IUPAC Name | (3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione |
---|
Traditional Name | (3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1O[C@H](C[C@@H](O)[C@H]1O)OC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1[C@H]1OC(=O)[C@H](CO)N31 |
---|
InChI Identifier | InChI=1S/C27H25NO10/c1-10-6-13-19(15(30)7-10)21-22(28-14(9-29)27(35)38-26(13)28)25(34)20-12(24(21)33)4-3-5-17(20)37-18-8-16(31)23(32)11(2)36-18/h3-7,11,14,16,18,23,26,29-32H,8-9H2,1-2H3/t11-,14-,16+,18-,23-,26+/m0/s1 |
---|
InChI Key | YJZPHITXTBWGEN-VXUIHZKTSA-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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Quinolines and derivatives |
---|
Sub Class | Benzoquinolines |
---|
Direct Parent | Phenanthridines and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Phenanthridine
- Alpha-amino acid ester
- Hexose monosaccharide
- Naphthoquinone
- Quinoline quinone
- Glycosyl compound
- O-glycosyl compound
- Alpha-amino acid or derivatives
- Naphthalene
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Oxane
- Oxazolidinone
- Benzenoid
- Oxazolidine
- Vinylogous amide
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Carboxylic acid derivative
- Enamine
- Azacycle
- Monocarboxylic acid or derivatives
- Acetal
- Oxacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- 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 | |
---|