Record Information |
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Version | 2.0 |
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Created at | 2023-08-30 12:01:11 UTC |
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Updated at | 2024-09-03 04:16:55 UTC |
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NP-MRD ID | NP0331786 |
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Natural Product DOI | https://doi.org/10.57994/0859 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (21S)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside |
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Description | (21S)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (21S)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside was first documented in 2023 (PMID: 37611978). Based on a literature review very few articles have been published on (21S)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside. |
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Structure | CO[C@H]1O[C@H](C[C@]1(O)[C@H]1CC[C@]2(C)C1CCC1[C@@]2(C)CCC2C(C)(C)[C@H](CC[C@]12C=O)O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=C(C)C InChI=1S/C47H76O17/c1-22(2)17-24-18-47(56,42(57-8)61-24)26-11-14-44(6)25(26)9-10-30-45(44,7)15-12-29-43(4,5)31(13-16-46(29,30)21-48)62-41-38(64-40-36(55)34(53)32(51)23(3)60-40)37(28(50)20-59-41)63-39-35(54)33(52)27(49)19-58-39/h17,21,23-42,49-56H,9-16,18-20H2,1-8H3/t23-,24-,25?,26-,27+,28-,29?,30?,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,44+,45+,46+,47-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C47H76O17 |
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Average Mass | 913.1080 Da |
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Monoisotopic Mass | 912.50825 Da |
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IUPAC Name | (1S,3aR,3bR,7S,9aS)-1-[(2S,3S,5R)-3-hydroxy-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde |
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Traditional Name | (1S,3aR,3bR,7S,9aS)-1-[(2S,3S,5R)-3-hydroxy-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6-tetramethyl-dodecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1O[C@H](C[C@]1(O)[C@H]1CC[C@]2(C)C1CCC1[C@@]2(C)CCC2C(C)(C)[C@H](CC[C@]12C=O)O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=C(C)C |
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InChI Identifier | InChI=1S/C47H76O17/c1-22(2)17-24-18-47(56,42(57-8)61-24)26-11-14-44(6)25(26)9-10-30-45(44,7)15-12-29-43(4,5)31(13-16-46(29,30)21-48)62-41-38(64-40-36(55)34(53)32(51)23(3)60-40)37(28(50)20-59-41)63-39-35(54)33(52)27(49)19-58-39/h17,21,23-42,49-56H,9-16,18-20H2,1-8H3/t23-,24-,25?,26-,27+,28-,29?,30?,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,44+,45+,46+,47-/m0/s1 |
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InChI Key | ZFVRCXKMVFZMJZ-DZEINTFKSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | yinanzhang@njucm.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | yinanzhang@njucm.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | yinanzhang@njucm.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | yinanzhang@njucm.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C5D5N, experimental) | yinanzhang@njucm.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, experimental) | yinanzhang@njucm.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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pentaphyllum | | |
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Chemical Taxonomy |
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Description | This compound 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
- Steroidal glycoside
- 20-hydroxysteroid
- 19-oxosteroid
- 14-alpha-methylsteroid
- Oxosteroid
- Hydroxysteroid
- Steroid
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Alkyl glycoside
- Fatty acyl
- Oxane
- Monosaccharide
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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