Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:44:31 UTC |
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Updated at | 2022-09-05 20:44:31 UTC |
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NP-MRD ID | NP0219669 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6s,9s,10s,12r,13s,14s,16r,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl 2-hydroxy-2-methylbutanoate |
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Description | SCHEMBL14052394 belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. (6s,9s,10s,12r,13s,14s,16r,19s,22s,23s,25r)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-13-yl 2-hydroxy-2-methylbutanoate is found in Veratrum nigrum. Based on a literature review very few articles have been published on SCHEMBL14052394. |
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Structure | CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C3C[C@@H](OC(C)=O)C4[C@@]5(O)C(C[C@]24O[C@]13O)C1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)C1[C@@H](O)[C@@H]5OC(=O)C(C)(O)CC InChI=1S/C39H61NO12/c1-9-20(4)32(43)50-27-13-14-34(6)25-15-24(49-21(5)41)30-37(34,52-39(25,27)48)16-23-22-18-40-17-19(3)11-12-26(40)36(8,46)28(22)29(42)31(38(23,30)47)51-33(44)35(7,45)10-2/h19-20,22-31,42,45-48H,9-18H2,1-8H3/t19-,20?,22?,23?,24+,25?,26-,27-,28?,29+,30?,31-,34-,35?,36+,37+,38-,39-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C39H61NO12 |
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Average Mass | 735.9120 Da |
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Monoisotopic Mass | 735.41938 Da |
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IUPAC Name | (6S,9S,10S,12R,13S,14S,16R,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl 2-hydroxy-2-methylbutanoate |
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Traditional Name | (6S,9S,10S,12R,13S,14S,16R,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl 2-hydroxy-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C3C[C@@H](OC(C)=O)C4[C@@]5(O)C(C[C@]24O[C@]13O)C1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)C1[C@@H](O)[C@@H]5OC(=O)C(C)(O)CC |
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InChI Identifier | InChI=1S/C39H61NO12/c1-9-20(4)32(43)50-27-13-14-34(6)25-15-24(49-21(5)41)30-37(34,52-39(25,27)48)16-23-22-18-40-17-19(3)11-12-26(40)36(8,46)28(22)29(42)31(38(23,30)47)51-33(44)35(7,45)10-2/h19-20,22-31,42,45-48H,9-18H2,1-8H3/t19-,20?,22?,23?,24+,25?,26-,27-,28?,29+,30?,31-,34-,35?,36+,37+,38-,39-/m0/s1 |
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InChI Key | LJPLLMYELFESAN-FLUUMLQVSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal alkaloids |
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Direct Parent | Cerveratrum-type alkaloids |
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Alternative Parents | |
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Substituents | - Cerveratrum-type alkaloid
- Azasteroid
- Quinolizidine
- Tricarboxylic acid or derivatives
- Alkaloid or derivatives
- Oxepane
- Fatty acid ester
- Piperidine
- Fatty acyl
- Tertiary alcohol
- Tetrahydrofuran
- Cyclic alcohol
- Amino acid or derivatives
- Tertiary amine
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary aliphatic amine
- Carboxylic acid ester
- Hemiacetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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