Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 03:14:55 UTC |
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Updated at | 2022-09-07 03:14:55 UTC |
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NP-MRD ID | NP0242834 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | CHEMBL2088297 belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position. (1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Leonurus japonicus. Based on a literature review very few articles have been published on CHEMBL2088297. |
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Structure | COC1=CC(\C=C/C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]5CC[C@]6(CCC(C)(C)C6)[C@H](O)C5=CC[C@H]34)[C@]2(C)CO)=CC=C1O InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8-/t25-,27-,29+,30-,32-,33+,35+,36-,37+,38-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C38H54O7 |
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Average Mass | 622.8430 Da |
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Monoisotopic Mass | 622.38695 Da |
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IUPAC Name | (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C/C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]5CC[C@]6(CCC(C)(C)C6)[C@H](O)C5=CC[C@H]34)[C@]2(C)CO)=CC=C1O |
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InChI Identifier | InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8-/t25-,27-,29+,30-,32-,33+,35+,36-,37+,38-/m1/s1 |
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InChI Key | MUHWBCWYHNOFPM-DXTUGGEESA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Hydroxysteroids |
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Direct Parent | 12-beta-hydroxysteroids |
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Alternative Parents | |
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Substituents | - 12-beta-hydroxysteroid
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Alcohol
- Primary alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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