| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 20:47:41 UTC |
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| Updated at | 2022-03-17 20:47:41 UTC |
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| NP-MRD ID | NP0047894 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | alpha-Solanine |
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| Description | Mollicellin C belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Mollicellin C is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-Solanine is found in Solanum acaule, Solanum americanum , Solanum bulbocastanum, Solanum canasense, Solanum chacoense, Solanum chenopodioides, Solanum commersonii , Solanum dasyphyllum, Solanum dulcamara, Solanum fendleri , Solanum hougasii, Solanum lycopersicum , Solanum multidissectum, Solanum nigrum , Solanum phureja, Solanum pinnacritisectum, Solanum ptychanthum, Solanum spp., Solanum stoloniferum, Solanum tarijense and Solanum villosum . Mollicellin C is a potentially toxic compound. |
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| Structure | CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3 |
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| Synonyms | | Value | Source |
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| Calcium, 2-ethylhexanoate tall-oil complexes | HMDB | | a-Solanine | HMDB, Generator | | Solanine | HMDB | | Α-solanine | Generator |
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| Chemical Formula | C45H73NO15 |
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| Average Mass | 868.0588 Da |
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| Monoisotopic Mass | 867.49802 Da |
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| IUPAC Name | 2-{[3-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | α-solanine |
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| CAS Registry Number | 20562-02-1 |
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| SMILES | CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3 |
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| InChI Key | ZGVSETXHNHBTRK-UHFFFAOYSA-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 depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Depsides and depsidones |
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| Sub Class | Not Available |
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| Direct Parent | Depsides and depsidones |
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| Alternative Parents | |
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| Substituents | - Depsidone
- Diaryl ether
- Anisole
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- 1,4-dioxepine
- Alkyl aryl ether
- Aryl-aldehyde
- Dioxepine
- Benzenoid
- Acryloyl-group
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Enone
- Carboxylic acid ester
- Lactone
- Ketone
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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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