Obacunone
Obacunone structure
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Common Name | Obacunone | ||
|---|---|---|---|---|
| CAS Number | 751-03-1 | Molecular Weight | 454.512 | |
| Density | 1.3±0.1 g/cm3 | Boiling Point | 626.2±55.0 °C at 760 mmHg | |
| Molecular Formula | C26H30O7 | Melting Point | N/A | |
| MSDS | Chinese USA | Flash Point | 332.5±31.5 °C | |
Use of ObacunoneObacunone, isolated from seeds of Marsh White grapefruit, exhibits anti-tumor activity by the induction of apoptosis[1]. |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | Obacunone |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | Obacunone, isolated from seeds of Marsh White grapefruit, exhibits anti-tumor activity by the induction of apoptosis[1]. |
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| Related Catalog | |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.3±0.1 g/cm3 |
|---|---|
| Boiling Point | 626.2±55.0 °C at 760 mmHg |
| Molecular Formula | C26H30O7 |
| Molecular Weight | 454.512 |
| Flash Point | 332.5±31.5 °C |
| Exact Mass | 454.199158 |
| PSA | 95.34000 |
| LogP | 2.91 |
| Vapour Pressure | 0.0±1.8 mmHg at 25°C |
| Index of Refraction | 1.592 |
| InChIKey | MAYJEFRPIKEYBL-OASIGRBWSA-N |
| SMILES | CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
| Storage condition | 2~8℃ |
This table lists relevant public references with title, journal and publication metadata for this compound.
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[Simultaneous determination of jatrorrhizine, palmatine, berberine, and obacunone in Phellodendri Amurensis Cortex by RP-HPLC].
Zhongguo Zhong Yao Za Zhi 35(16) , 2061-4, (2010) To develop a HPLC method to determine the content of jatrorrhizine, palmatine, berberine, and obacunone in Phellodendri Amurensis Cortex simultaneously. MEHTOD: The separations were carried out at 25 ... |
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Chemopreventive effect of a mixture of Chinese Herbs (antitumor B) on chemically induced oral carcinogenesis.
Mol. Carcinog. 52(1) , 49-56, (2013) In this study, we evaluated chemopreventive efficacy of Antitumor B, a Chinese herbal mixture of six plants (Sophora tonkinensis, Polygonum bistorta, Prunella vulgaris, Sonchus arvensis L., Dictamnus ... |
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Citrus limonoids obacunone and limonin inhibit azoxymethane-induced colon carcinogenesis in rats.
Biofactors 13(1-4) , 213-8, (2000) Obacunone and limonin are bitter limonoids in citrus. Their modifying effects on the development of aberrant crypt foci (ACF), the activity of detoxification enzymes, glutathione S-transferase (GST) a... |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Antiinflammatory activity in mouse J774A1 cells assessed as reduction of LPS-induced ...
Source: ChEMBL
Target: NON-PROTEIN TARGET
External Id: CHEMBL2399392
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Name: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
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Name: QFRET-based biochemical primary high throughput screening assay to identify exosite i...
Source: The Scripps Research Institute Molecular Screening Center
Target: disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id: ADAM17_INH_QFRET_1536_1X%INH PRUN
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
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Name: uHTS identification of small molecule activators of the adaptive arm of the Unfolded ...
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay
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Name: Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
Source: Broad Institute
Target: FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id: 2147-01_Inhibitor_SinglePoint_HTS_Activity
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Name: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect...
Source: Broad Institute
Target: N/A
External Id: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify pos...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
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Name: Fluorescence polarization-based biochemical high throughput primary assay to identify...
Source: The Scripps Research Institute Molecular Screening Center
Target: RecName: Full=Sialate O-acetylesterase; AltName: Full=H-Lse; AltName: Full=Sialic acid-specific 9-O-acetylesterase; Flags: Precursor [Homo sapiens]
External Id: SIAE_INH_FP_1536_1X%INH PRUN
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Name: Absorbance-based primary biochemical high throughput screening assay to identify acti...
Source: The Scripps Research Institute Molecular Screening Center
Target: caspase-3 preproprotein [Homo sapiens]
External Id: PROCASPASE3_ACT_EPIABS_1536_1X%ACT PRUN
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| (5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione |
| OBACUNON |
| Tricoccin S3 |
| (5aR,5bR,7aS,8R,10aS,11aR,11bR,13aR)-8-(furan-3-yl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione |
| Obacune |
| CasiMirolide |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the SMILES notation of Obacunone? |
| A: SMILES notation of Obacunone is CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321. |
| Q: What is the LogP of Obacunone? |
| A: LogP of Obacunone is 2.91. |
| Q: What is the safety information for Obacunone? |
| A: Safety information for Obacunone: 24/25. |
| Q: What is the CAS number of Obacunone? |
| A: CAS number of Obacunone is 751-03-1. |
| Q: What is the English name of Obacunone? |
| A: The English name of Obacunone is Obacunone. |
| Q: What is the InChIKey of Obacunone? |
| A: InChIKey of Obacunone is MAYJEFRPIKEYBL-OASIGRBWSA-N. |
| Q: What is the molecular weight of Obacunone? |
| A: Molecular weight of Obacunone is 454.512. |
| Q: What is the polar surface area (PSA) of Obacunone? |
| A: Polar surface area (PSA) of Obacunone is 95.34000. |
| Q: What is the molecular formula of Obacunone? |
| A: Molecular formula of Obacunone is C26H30O7. |
| Q: What is the boiling point of Obacunone? |
| A: Boiling point of Obacunone is 626.2±55.0 °C at 760 mmHg. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| BioBioPha |
| naturewill |