| MDL | MFCD09028095 |
| InChIKey | KYWSCMDFVARMPN-LCSVLAELSA-N |
| Inchi | InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 |
| SMILES | CC1(C)CC[C@]2(CO3)[C@H](O)C[C@@]4(C)[C@]([C@]5([H])C=C[C@]43[C@]2([H])C1)(C)CC[C@@]([C@]5(C)CC6)([H])[C@@](CO)(C)[C@H]6O[C@@](O[C@H](C)[C@@H]7O)([H])[C@H](O)[C@H]7O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8 |
| LogP | 1.77690 |
| PSA | 207.99000 |
| 颜色与性状 | Powder |
| 溶解性 | 未确定 |
| 密度 | 1.3600 |
| 精确分子量 | 780.46600 |
| 氢键供体数量 | 8 |
| 氢键受体数量 | 13 |
| 可旋转化学键数量 | 6 |
| 同位素质量 | 780.46599222 g/mol |
| 重原子数量 | 55 |
| 复杂度 | 1490 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 21 |
| 不确定原子立构中心数量 | 0 |
| 确定化学键立构中心数量 | 0 |
| 不确定化学键立构中心数量 | 0 |
| 共价键单元数量 | 1 |
| 疏水参数计算参考值（XlogP） | 2.5 |
| 互变异构体数量 | 无 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 208Ų |
| 分子量 | 781.0 |
| 海关编码 | 29389090 |
1.
Network pharmacology and RNA sequencing studies on triterpenoid saponins from Bupleurum chinense for the treatment of breast cancer
Danqi Li,Da Liu,Dandan Yue,Pinyi Gao,Cheng Du,Xuegui Liu,Lixin Zhang RSC Adv. 2019 9 41088
2.
Saponins isolated from Bupleurum falcatum L.; components of saikosaponin b
Ariyoshi Shimaoka,Shujiro Seo,Hitoshi Minato J. Chem. Soc. Perkin Trans. 1 1975 2043
3.
Synthesis, biology and clinical significance of pentacyclic triterpenes: a multi-target approach to prevention and treatment of metabolic and vascular diseases
Huaming Sheng,Hongbin Sun Nat. Prod. Rep. 2011 28 543
4.
Macrophage membrane coated nanoparticles: a biomimetic approach for enhanced and targeted delivery
Nafeesa Khatoon,Zefei Zhang,Chunhui Zhou,Maoquan Chu Biomater. Sci. 2022 10 1193
5.
Rapid analysis of differential chemical compositions of Poria cocos using thin-layer chromatography spray ionization-mass spectrometry
Ying Yang,Linnan Li,Na Li,Fan Li,Wenxiang Fan,Yitian He,Zhengtao Wang,Li Yang Analyst 2022 147 3072
6.
Novel cleavage of the glycosidic bond of saponins in alcoholic alkali metal solution containing a trace of water
Yukio Ogihara,Mitsuhiko Nose J. Chem. Soc. Chem. Commun. 1986 1417
7.
Combination of effective machine learning techniques and chemometric analysis for evaluation of Bupleuri Radix through high-performance thin-layer chromatography
Xiaoping Cheng,Hongmin Cai,Ping He,Yue Zhang,Runtiao Tian Anal. Methods 2013 5 6325
8.
The amphiphilic nature of saponins and their effects on artificial and biological membranes and potential consequences for red blood and cancer cells
Joseph H. Lorent,Jo?lle Quetin-Leclercq,Marie-Paule Mingeot-Leclercq Org. Biomol. Chem. 2014 12 8803
9.
STAT3 inhibition suppresses hepatic stellate cell fibrogenesis: HJC0123, a potential therapeutic agent for liver fibrosis
Omar Nunez Lopez,Fredrick J. Bohanon,Xiaofu Wang,Na Ye,Tiziana Corsello,Yesenia Rojas-Khalil,Haijun Chen,Haiying Chen,Jia Zhou,Ravi S. Radhakrishnan RSC Adv. 2016 6 100652
10.
Retracted Article: The PI3K/Akt and NF-κB signaling pathways are involved in the protective effects of Lithocarpus polystachyus (sweet tea) on APAP-induced oxidative stress injury in mice
Jia-yu Yang,Yu-te Zhong,Wei-nan Hao,Xiang-xiang Liu,Qiong Shen,Yan-fei Li,Shen Ren,Zi Wang,Wei Li,Li-Chun Zhao RSC Adv. 2020 10 18044
物理化学性质
性状：白色粉末
密度：1.36 g/cm3
熔点：256- 259ºC
沸点：893.7ºC at 760 mmHg
闪点：494.3ºC
折射率：1.616
蒸汽压：0mmHg at 25°C
分析方法: HPLC-DAD or/and HPLC-ELSD
鉴定方法: 质谱（Mass）, 核磁（NMR）
