| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:01:27 UTC |
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| Update Date | 2020-04-22 15:11:20 UTC |
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| BMDB ID | BMDB0002726 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Guggulsterone |
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| Description | Guggulsterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review a significant number of articles have been published on Guggulsterone. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (8XI,9xi,14xi,17E)-20-methoxypregna-4,17-diene-3,16-dione | HMDB | | 20-Methoxy-4,17(20)e-pregnadiene-3,16-dione | HMDB | | 4,17(20)-Pregnadiene-3,16-dione | HMDB | | Guggulsterone-m | HMDB |
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| Chemical Formula | C22H30O3 |
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| Average Molecular Weight | 342.4718 |
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| Monoisotopic Molecular Weight | 342.219494826 |
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| IUPAC Name | (1R,2R,10S,11S,14E,15S)-14-(1-methoxyethylidene)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,13-dione |
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| Traditional Name | (Z)-guggulsterone |
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| CAS Registry Number | 95975-55-6 |
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| SMILES | [H][C@@]12CC(=O)\C(=C(/C)OC)[C@@]1(C)CC[C@]1([H])[C@]2([H])CCC2=CC(=O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C22H30O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h11,16-18H,5-10,12H2,1-4H3/b20-13-/t16-,17+,18-,21-,22-/m0/s1 |
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| InChI Key | WOVLRQSWILBDQL-IABMEBKLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Androstane steroids |
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| Direct Parent | Androgens and derivatives |
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| Alternative Parents | |
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| Substituents | - Androgen-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Oxosteroid
- 16-oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Vinylogous ester
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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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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| Spectra |
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| Spectra | |
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