Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 06:35:43 UTC |
---|
Updated at | 2022-09-12 06:35:43 UTC |
---|
NP-MRD ID | NP0325670 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1s,11s,12r,13r,14e,16s,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium |
---|
Description | (1S,11S,12R,13R,14E,16S,19S,21S)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,10,12,14,16-heptaen-4-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-16-ium belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. (1s,11s,12r,13r,14e,16s,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium is found in Strychnos guianensis. Based on a literature review very few articles have been published on (1S,11S,12R,13R,14E,16S,19S,21S)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,10,12,14,16-heptaen-4-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-16-ium. |
---|
Structure | CCC1=CN2CCC3=C4C(C=CC=C4OC)=NC3=C2C=C1C1=CN2[C@H]3[C@H]([C@@H]1O)[C@H]1C[C@H]4[C@@]3(CC[N@@+]4(C)C\C1=C\CO)C1=CC=CC=C21 InChI=1S/C40H43N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-11,13,18,20-21,27,34,36,38-39,45-46H,4,12,14-17,19,22H2,1-3H3/q+1/b24-13-/t27-,34-,36-,38+,39-,40+,44-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C40H43N4O3 |
---|
Average Mass | 627.8080 Da |
---|
Monoisotopic Mass | 627.33297 Da |
---|
IUPAC Name | (1S,11S,12R,13R,14E,16S,19S,21S)-10-{3-ethyl-8-methoxy-6H,7H-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-16-ium |
---|
Traditional Name | (1S,11S,12R,13R,14E,16S,19S,21S)-10-{3-ethyl-8-methoxy-6H,7H-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-16-ium |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1=CN2CCC3=C4C(C=CC=C4OC)=NC3=C2C=C1C1=CN2[C@H]3[C@H]([C@@H]1O)[C@H]1C[C@H]4[C@@]3(CC[N@@+]4(C)C\C1=C\CO)C1=CC=CC=C21 |
---|
InChI Identifier | InChI=1S/C40H43N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-11,13,18,20-21,27,34,36,38-39,45-46H,4,12,14-17,19,22H2,1-3H3/q+1/b24-13-/t27-,34-,36-,38+,39-,40+,44-/m0/s1 |
---|
InChI Key | MPBXTVZTOPAKIA-ZDVRGJGESA-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 strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Strychnos alkaloids |
---|
Sub Class | Not Available |
---|
Direct Parent | Strychnos alkaloids |
---|
Alternative Parents | |
---|
Substituents | - Strychnan skeleton
- Akuammicine-skeleton
- Stemmadenine-skeleton
- Curan skeleton
- Carbazole
- Bipyridine
- Quinolizine
- Indolizidine
- Indole or derivatives
- Tertiary aliphatic/aromatic amine
- Anisole
- Aralkylamine
- Tetrahydropyridine
- Dihydropyridine
- Alkyl aryl ether
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Allylamine
- Azacycle
- Organoheterocyclic compound
- Ether
- Enamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic salt
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Organic cation
- 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 | |
---|