Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:00:34 UTC |
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Update Date | 2021-09-14 14:59:06 UTC |
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HMDB ID | HMDB0013948 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5'-Hydroxycarvedilol |
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Description | 5'-Hydroxycarvedilol is only found in individuals that have used or taken Carvedilol. 5'-Hydroxycarvedilol is a metabolite of Carvedilol. 5'-hydroxycarvedilol belongs to the family of Carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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Structure | COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H26N2O5 |
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Average Molecular Weight | 422.4736 |
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Monoisotopic Molecular Weight | 422.184171952 |
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IUPAC Name | 3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol |
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Traditional Name | 3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 |
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InChI Identifier | InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3 |
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InChI Key | PVUVZUBTCLBJMT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- Methoxyphenol
- 4-alkoxyphenol
- Indole
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Pyrrole
- Heteroaromatic compound
- Secondary alcohol
- 1,2-aminoalcohol
- Secondary amine
- Azacycle
- Secondary aliphatic amine
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5'-Hydroxycarvedilol,1TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2 | 4016.9 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,1TMS,isomer #2 | COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C | 4040.9 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,1TMS,isomer #3 | COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C | 4078.7 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,1TMS,isomer #4 | COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C | 4038.4 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C | 3934.6 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C | 3978.6 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C | 3935.2 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C | 4046.6 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TMS,isomer #5 | COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C | 3931.0 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TMS,isomer #6 | COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C | 3972.0 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C | 3976.7 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C | 3758.8 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C | 4565.7 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C | 3864.6 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C | 3577.1 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C | 4321.8 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C | 3904.5 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C | 3640.2 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C | 4496.5 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 3974.7 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 3698.0 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 4549.6 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,4TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 3943.6 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,4TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 3592.6 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,4TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 4217.9 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,1TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2 | 4240.8 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,1TBDMS,isomer #2 | COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C | 4308.6 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,1TBDMS,isomer #3 | COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C(C)(C)C | 4320.4 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,1TBDMS,isomer #4 | COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C | 4214.5 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C | 4360.8 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TBDMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C(C)(C)C | 4444.6 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TBDMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C | 4296.3 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TBDMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4524.1 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TBDMS,isomer #5 | COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4325.7 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,2TBDMS,isomer #6 | COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4370.0 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4619.4 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4236.9 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4637.0 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4411.9 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4079.8 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #2 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4410.4 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4485.7 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4110.2 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #3 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4561.8 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4557.0 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4192.0 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,3TBDMS,isomer #4 | COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4594.9 | Standard polar | 33892256 | 5'-Hydroxycarvedilol,4TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4653.8 | Semi standard non polar | 33892256 | 5'-Hydroxycarvedilol,4TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4206.4 | Standard non polar | 33892256 | 5'-Hydroxycarvedilol,4TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4361.4 | Standard polar | 33892256 |
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