| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:10:17 UTC |
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| Updated at | 2022-09-12 14:10:18 UTC |
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| NP-MRD ID | NP0329620 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,3as,5ar,7s,9ar,9br,11as)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2s)-6-methyl-4-oxohept-5-en-2-yl]-1h,2h,3h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one |
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| Description | 3Beta-Hydroxytirucalla-7,24-diene-6,23-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3as,5ar,7s,9ar,9br,11as)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2s)-6-methyl-4-oxohept-5-en-2-yl]-1h,2h,3h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one is found in Dysoxylum grande. Based on a literature review very few articles have been published on 3beta-Hydroxytirucalla-7,24-diene-6,23-dione. |
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| Structure | C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C InChI=1S/C30H46O3/c1-18(2)15-20(31)16-19(3)21-9-13-30(8)23-17-24(32)26-27(4,5)25(33)11-12-28(26,6)22(23)10-14-29(21,30)7/h15,17,19,21-22,25-26,33H,9-14,16H2,1-8H3/t19-,21-,22-,25-,26-,28+,29-,30+/m0/s1 |
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| Synonyms | | Value | Source |
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| 3b-Hydroxytirucalla-7,24-diene-6,23-dione | Generator | | 3Β-hydroxytirucalla-7,24-diene-6,23-dione | Generator |
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| Chemical Formula | C30H46O3 |
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| Average Mass | 454.6950 Da |
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| Monoisotopic Mass | 454.34470 Da |
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| IUPAC Name | (1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyl-14-[(2S)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one |
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| Traditional Name | (1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyl-14-[(2S)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C |
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| InChI Identifier | InChI=1S/C30H46O3/c1-18(2)15-20(31)16-19(3)21-9-13-30(8)23-17-24(32)26-27(4,5)25(33)11-12-28(26,6)22(23)10-14-29(21,30)7/h15,17,19,21-22,25-26,33H,9-14,16H2,1-8H3/t19-,21-,22-,25-,26-,28+,29-,30+/m0/s1 |
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| InChI Key | RXZDJBWSJUDINR-JARQSZBVSA-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Cholesterol
- Cholesterol-skeleton
- Cholestane-skeleton
- Ecdysteroid
- Hydroxy bile acid, alcohol, or derivatives
- Monohydroxy bile acid, alcohol, or derivatives
- 23-oxosteroid
- Bile acid, alcohol, or derivatives
- 3-beta-hydroxysteroid
- 6-oxosteroid
- Oxosteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Hydroxysteroid
- Steroid
- Delta-7-steroid
- Cyclohexenone
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Cyclic alcohol
- Enone
- Secondary alcohol
- Ketone
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic 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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