| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:29:33 UTC |
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| Updated at | 2022-09-12 14:29:34 UTC |
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| NP-MRD ID | NP0329777 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione |
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| Description | CHEMBL3632941 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on CHEMBL3632941. |
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| Structure | C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O InChI=1S/C30H44O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,21-22,25,34-35H,11-16H2,1-8H3/t17-,21+,22+,25+,28+,29+,30+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H44O5 |
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| Average Mass | 484.6770 Da |
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| Monoisotopic Mass | 484.31887 Da |
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| IUPAC Name | (1S,2S,7R,10S,11R)-14-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-diene-5,13-dione |
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| Traditional Name | (1S,2S,7R,10S,11R)-14-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-diene-5,13-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O |
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| InChI Identifier | InChI=1S/C30H44O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,21-22,25,34-35H,11-16H2,1-8H3/t17-,21+,22+,25+,28+,29+,30+/m1/s1 |
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| InChI Key | GHJSMGTZWLBPHU-DSAUVPRUSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | 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
- 25-hydroxysteroid
- 24-hydroxysteroid
- 23-oxosteroid
- 3-oxosteroid
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 16-oxosteroid
- Steroid
- Acyloin
- Beta-hydroxy ketone
- Monosaccharide
- Alpha-hydroxy ketone
- Tertiary alcohol
- Ketone
- Cyclic ketone
- 1,2-diol
- Secondary alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organooxygen compound
- 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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