| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 00:12:38 UTC |
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| Updated at | 2022-09-09 00:12:38 UTC |
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| NP-MRD ID | NP0276207 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,5r,7s)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione |
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| Description | (1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]Non-3-ene-2,9-dione belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (1s,5r,7s)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione is found in Garcinia multiflora, Garcinia paucinervis and Garcinia xanthochymus. Based on a literature review very few articles have been published on (1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]Non-3-ene-2,9-dione. |
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| Structure | CC(C)=CC[C@H]1C[C@@]2(C[C@H](C=C(C)C)C(C)=C)C(O)=C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C InChI=1S/C37H48O6/c1-21(2)11-13-27-20-36(19-26(24(7)8)17-23(5)6)32(41)30(31(40)25-12-14-28(38)29(39)18-25)33(42)37(34(36)43,35(27,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,38-39,41H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,36-,37+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C37H48O6 |
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| Average Mass | 588.7850 Da |
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| Monoisotopic Mass | 588.34509 Da |
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| IUPAC Name | (1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione |
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| Traditional Name | (1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CC[C@H]1C[C@@]2(C[C@H](C=C(C)C)C(C)=C)C(O)=C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C |
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| InChI Identifier | InChI=1S/C37H48O6/c1-21(2)11-13-27-20-36(19-26(24(7)8)17-23(5)6)32(41)30(31(40)25-12-14-28(38)29(39)18-25)33(42)37(34(36)43,35(27,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,38-39,41H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,36-,37+/m0/s1 |
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| InChI Key | PERYNTNSURMRNO-AAXMREPPSA-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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| Direct Parent | Bicyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Benzoyl
- Catechol
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Cyclohexenone
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Enol
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- 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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