Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 07:00:45 UTC |
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Update Date | 2021-09-23 07:00:45 UTC |
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HMDB ID | HMDB0302145 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Asimilobine |
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Description | Asimilobine is a member of the class of compounds known as aporphines. Aporphines are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Asimilobine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Asimilobine can be found in cherimoya and custard apple, which makes asimilobine a potential biomarker for the consumption of these food products. Asimilobine is an inhibitor of dopamine biosynthesis, and a serotonergic receptor antagonist . |
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Structure | COC1=C(O)C=C2CCNC3CC4=CC=CC=C4C1=C23 InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3 |
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Synonyms | Value | Source |
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Asimilobine hydrochloride, (R-isomer) | MeSH | Asimilobine perchlorate, (R)-isomer | MeSH |
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Chemical Formula | C17H17NO2 |
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Average Molecular Weight | 267.3224 |
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Monoisotopic Molecular Weight | 267.125928793 |
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IUPAC Name | 16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol |
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Traditional Name | 16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C2CCNC3CC4=CC=CC=C4C1=C23 |
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InChI Identifier | InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3 |
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InChI Key | NBDNEUOVIJYCGZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aporphines |
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Sub Class | Not Available |
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Direct Parent | Aporphines |
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Alternative Parents | |
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Substituents | - Aporphine
- Benzoquinoline
- Phenanthrene
- 2-naphthol
- Naphthalene
- Quinoline
- Tetrahydroisoquinoline
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Azacycle
- Ether
- Secondary aliphatic amine
- Secondary amine
- Organoheterocyclic compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Asimilobine,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2CCN([Si](C)(C)C)C3CC4=CC=CC=C4C1=C23 | 2465.8 | Semi standard non polar | 33892256 | Asimilobine,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2CCN([Si](C)(C)C)C3CC4=CC=CC=C4C1=C23 | 2598.5 | Standard non polar | 33892256 | Asimilobine,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2CCN([Si](C)(C)C)C3CC4=CC=CC=C4C1=C23 | 3023.9 | Standard polar | 33892256 | Asimilobine,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCN([Si](C)(C)C(C)(C)C)C3CC4=CC=CC=C4C1=C23 | 2904.9 | Semi standard non polar | 33892256 | Asimilobine,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCN([Si](C)(C)C(C)(C)C)C3CC4=CC=CC=C4C1=C23 | 3065.3 | Standard non polar | 33892256 | Asimilobine,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCN([Si](C)(C)C(C)(C)C)C3CC4=CC=CC=C4C1=C23 | 3258.3 | Standard polar | 33892256 |
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