| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 21:39:40 UTC |
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| Updated at | 2022-09-07 21:39:40 UTC |
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| NP-MRD ID | NP0256737 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,14r,15s,23s)-6,9,11,14-tetrahydroxy-22-oxahexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-2,4,6,8(24),9,11,16,18,20-nonaen-13-one |
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| Description | CHEMBL403411, also known as ohioensin g, belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. (1r,14r,15s,23s)-6,9,11,14-tetrahydroxy-22-oxahexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-2,4,6,8(24),9,11,16,18,20-nonaen-13-one is found in Polytrichastrum alpinum. Based on a literature review very few articles have been published on CHEMBL403411. |
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| Structure | O[C@@H]1[C@H]2[C@@H]3[C@@H](OC4=CC=CC=C24)C2=CC=CC(O)=C2C2=C3C(=C(O)C=C2O)C1=O InChI=1S/C23H16O6/c24-11-6-3-5-10-15(11)17-12(25)8-13(26)18-19(17)20-16(21(27)22(18)28)9-4-1-2-7-14(9)29-23(10)20/h1-8,16,20-21,23-27H/t16-,20+,21-,23+/m1/s1 |
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| Synonyms | | Value | Source |
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| Ohioensin g | MeSH |
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| Chemical Formula | C23H16O6 |
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| Average Mass | 388.3750 Da |
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| Monoisotopic Mass | 388.09469 Da |
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| IUPAC Name | (1R,14R,15S,23S)-6,9,11,14-tetrahydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2,4,6,8(24),9,11,16,18,20-nonaen-13-one |
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| Traditional Name | (1R,14R,15S,23S)-6,9,11,14-tetrahydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2,4,6,8(24),9,11,16,18,20-nonaen-13-one |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@@H]1[C@H]2[C@@H]3[C@@H](OC4=CC=CC=C24)C2=CC=CC(O)=C2C2=C3C(=C(O)C=C2O)C1=O |
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| InChI Identifier | InChI=1S/C23H16O6/c24-11-6-3-5-10-15(11)17-12(25)8-13(26)18-19(17)20-16(21(27)22(18)28)9-4-1-2-7-14(9)29-23(10)20/h1-8,16,20-21,23-27H/t16-,20+,21-,23+/m1/s1 |
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| InChI Key | JFOHOILWNMBZGW-QSABTFIQSA-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 isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isoflavonoids |
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| Sub Class | Isoflavans |
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| Direct Parent | Isoflavans |
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| Alternative Parents | |
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| Substituents | - Isoflavan
- Dibenzopyran
- Naphthopyran
- Phenanthrene
- Xanthene
- 1-naphthol
- Chromane
- Benzopyran
- Naphthalene
- Tetralin
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Vinylogous acid
- Ketone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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| 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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