| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-27 22:06:28 UTC |
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| Updated at | 2022-04-27 22:06:28 UTC |
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| NP-MRD ID | NP0050776 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Cassaidine |
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| Description | 2-(Dimethylamino)ethyl 2-[(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Cassaidine is found in Erythrophleum guineense , Erythrophleum ivorense, Erythrophleum quincense and Erythrophleum suaveolens. Based on a literature review very few articles have been published on 2-(dimethylamino)ethyl 2-[(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetate. |
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| Structure | C[C@@H]1[C@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]2CC\C1=C/C(=O)OCCN(C)C InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17+,18-,19-,20-,22+,24+/m0/s1 |
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| Synonyms | | Value | Source |
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| 2-(Dimethylamino)ethyl 2-[(1R,2E,4ar,4BR,7S,8ar,10S,10ar)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetic acid | Generator |
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| Chemical Formula | C24H41NO4 |
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| Average Mass | 407.5950 Da |
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| Monoisotopic Mass | 407.30356 Da |
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| IUPAC Name | 2-(dimethylamino)ethyl 2-[(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetate |
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| Traditional Name | 2-(dimethylamino)ethyl [(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-decahydro-1H-phenanthren-2-ylidene]acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1[C@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]2CC\C1=C/C(=O)OCCN(C)C |
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| InChI Identifier | InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17+,18-,19-,20-,22+,24+/m0/s1 |
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| InChI Key | JKPVSFQJGXEMSU-PYHSSFKMSA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Cassane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Carboxylic acid ester
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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