Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:30:36 UTC |
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Update Date | 2022-03-07 02:52:10 UTC |
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HMDB ID | HMDB0029471 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isocycloheterophyllin |
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Description | Isocycloheterophyllin, also known as pyrazolo(3,4-D)pyrimidine, belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Based on a literature review very few articles have been published on Isocycloheterophyllin. |
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Structure | CC(C)=CCC1=C(O)C2=C(OC3=C(CC(OC4=C3C=C(O)C(O)=C4)=C(C)C)C2=O)C2=C1OC(C)(C)C=C2 InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3 |
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Synonyms | Value | Source |
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1H-Pyrazolo(3,4-D)pyrimidine | HMDB | Pyrazolo(3,4-D)pyrimidine | HMDB |
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Chemical Formula | C30H30O7 |
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Average Molecular Weight | 502.555 |
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Monoisotopic Molecular Weight | 502.199153314 |
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IUPAC Name | 11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-en-1-yl)-16-(propan-2-ylidene)-2,8,17-trioxapentacyclo[12.9.0.0³,¹².0⁴,⁹.0¹⁸,²³]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one |
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Traditional Name | 11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-en-1-yl)-16-(propan-2-ylidene)-2,8,17-trioxapentacyclo[12.9.0.0³,¹².0⁴,⁹.0¹⁸,²³]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one |
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CAS Registry Number | 49794-94-7 |
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SMILES | CC(C)=CCC1=C(O)C2=C(OC3=C(CC(OC4=C3C=C(O)C(O)=C4)=C(C)C)C2=O)C2=C1OC(C)(C)C=C2 |
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InChI Identifier | InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3 |
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InChI Key | PNKNNRLOQYRSCW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Pyranochromenes |
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Alternative Parents | |
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Substituents | - Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Benzoxepine
- Chromone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Polyol
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 231 °C | 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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Isocycloheterophyllin,1TMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O)=C(O)C=C43)C(=O)C2=C1O[Si](C)(C)C | 4000.6 | Semi standard non polar | 33892256 | Isocycloheterophyllin,1TMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O)=C(O[Si](C)(C)C)C=C43)C(=O)C2=C1O | 4069.3 | Semi standard non polar | 33892256 | Isocycloheterophyllin,1TMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C)=C(O)C=C43)C(=O)C2=C1O | 4062.7 | Semi standard non polar | 33892256 | Isocycloheterophyllin,2TMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C)=C(O)C=C43)C(=O)C2=C1O[Si](C)(C)C | 3959.0 | Semi standard non polar | 33892256 | Isocycloheterophyllin,2TMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O)=C(O[Si](C)(C)C)C=C43)C(=O)C2=C1O[Si](C)(C)C | 3954.4 | Semi standard non polar | 33892256 | Isocycloheterophyllin,2TMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C43)C(=O)C2=C1O | 3984.1 | Semi standard non polar | 33892256 | Isocycloheterophyllin,3TMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C43)C(=O)C2=C1O[Si](C)(C)C | 3914.0 | Semi standard non polar | 33892256 | Isocycloheterophyllin,1TBDMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O)=C(O)C=C43)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 4223.4 | Semi standard non polar | 33892256 | Isocycloheterophyllin,1TBDMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C43)C(=O)C2=C1O | 4285.0 | Semi standard non polar | 33892256 | Isocycloheterophyllin,1TBDMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C43)C(=O)C2=C1O | 4282.8 | Semi standard non polar | 33892256 | Isocycloheterophyllin,2TBDMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C43)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 4364.1 | Semi standard non polar | 33892256 | Isocycloheterophyllin,2TBDMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C43)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 4358.0 | Semi standard non polar | 33892256 | Isocycloheterophyllin,2TBDMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C43)C(=O)C2=C1O | 4392.3 | Semi standard non polar | 33892256 | Isocycloheterophyllin,3TBDMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(CC(=C(C)C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C43)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 4446.3 | Semi standard non polar | 33892256 |
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