Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 05:26:25 UTC |
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Updated at | 2022-09-06 05:26:25 UTC |
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NP-MRD ID | NP0226407 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3as,4ar,6s,8s,8as,9r,10r)-2,8,9-tris(acetyloxy)-10-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-6-yl (2e)-3-phenylprop-2-enoate |
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Description | CHEMBL128730 belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. (2s,3as,4ar,6s,8s,8as,9r,10r)-2,8,9-tris(acetyloxy)-10-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-6-yl (2e)-3-phenylprop-2-enoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on CHEMBL128730. |
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Structure | CC(=O)O[C@H]1C[C@]2(C[C@@H]3C(=C)[C@H](C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C2=C1C)OC(=O)\C=C\C1=CC=CC=C1)C(C)(C)O InChI=1S/C35H44O10/c1-19-25-17-35(33(6,7)41)18-27(42-21(3)36)20(2)30(35)31(40)32(44-23(5)38)34(25,8)28(43-22(4)37)16-26(19)45-29(39)15-14-24-12-10-9-11-13-24/h9-15,25-28,31-32,40-41H,1,16-18H2,2-8H3/b15-14+/t25-,26+,27+,28+,31-,32+,34+,35+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H44O10 |
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Average Mass | 624.7270 Da |
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Monoisotopic Mass | 624.29345 Da |
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IUPAC Name | (2S,3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-tris(acetyloxy)-10-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-6-yl (2E)-3-phenylprop-2-enoate |
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Traditional Name | (2S,3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9-tris(acetyloxy)-10-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-6-yl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@]2(C[C@@H]3C(=C)[C@H](C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C2=C1C)OC(=O)\C=C\C1=CC=CC=C1)C(C)(C)O |
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InChI Identifier | InChI=1S/C35H44O10/c1-19-25-17-35(33(6,7)41)18-27(42-21(3)36)20(2)30(35)31(40)32(44-23(5)38)34(25,8)28(43-22(4)37)16-26(19)45-29(39)15-14-24-12-10-9-11-13-24/h9-15,25-28,31-32,40-41H,1,16-18H2,2-8H3/b15-14+/t25-,26+,27+,28+,31-,32+,34+,35+/m1/s1 |
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InChI Key | KKUSQQKRXOHDJQ-ZWCBWACKSA-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 taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Taxanes and derivatives |
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Alternative Parents | |
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Substituents | - 11(15->1)-abeotaxane diterpenoid
- Tetracarboxylic acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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