| InChIKey | RWNHLTKFBKYDOJ-DDHMHSPCSA-N |
| Inchi | 1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23?,26+,27?,28-,29-,30+/m1/s1 |
| SMILES | C[C@@]1(CO)[C@@H](O)[C@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] |
| LogP | 5.17680 |
| PSA | 97.99000 |
| 折射率 | 1.58 |
| 沸点 | 606°Cat760mmHg |
| 闪点 | 334.3°C |
| 颜色与性状 | Powder |
| 密度 | 1.19 |
| 精确分子量 | 488.35000 |
| 氢键供体数量 | 4 |
| 氢键受体数量 | 5 |
| 可旋转化学键数量 | 2 |
| 同位素质量 | 488.350175 |
| 重原子数量 | 35 |
| 复杂度 | 941 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 10 |
| 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） | 5.8 |
| 拓扑分子极性表面积 | 98 |
| 分子量 | 488.7 |
| MDL | MFCD11113458 |
1.
Highly selective one pot synthesis and biological evaluation of novel 3-(allyloxy)-propylidene acetals of some natural terpenoids
Ponnam Devendar,Arigari Niranjana Kumar,M. S. Bethu,Amtul Zehra,R. Pamanji,J. Venkateswara Rao,Ashok Kumar Tiwari,Balasubramanian Sridhar,K. V. N. Satya Srinivas,J. Kotesh Kumar RSC Adv. 2015 5 93122
2.
839. Barringtogenol and barringtogenic acid, two new triterpenoid sapogenins
R. Anantaraman,K. S. Madhavan Pillai J. Chem. Soc. 1956 4369
3.
Vesicular self-assembly of a natural triterpenoid arjunolic acid in aqueous medium: study of entrapment properties and in situ generation of gel–gold nanoparticle hybrid material
Braja Gopal Bag,Rakhi Majumdar RSC Adv. 2014 4 53327
4.
The chemistry of extractives from hardwoods. Part XVIII. The constitution of arjunolic acid, a triterpene from Terminalia arjuna
F. E. King,T. J. King,J. M. Ross J. Chem. Soc. 1954 3995
5.
Design, synthesis, and biological evaluation of new arjunolic acid derivatives as anticancer agents
Bruno M. F. Gon?alves,Vanessa I. S. Mendes,Samuel M. Silvestre,Jorge A. R. Salvador RSC Med. Chem. 2023 14 313
6.
A HPLC-MS method for profiling triterpenoid acids and triterpenoid esters in Osmanthus fragrans fruits
Xiaoyan Liao,Fangli Hu,Zilin Chen Analyst 2019 144 6981
7.
576. The stereochemistry of arjunolic acid
F. E. King,T. J. King,J. D. White J. Chem. Soc. 1958 2830
8.
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
9.
Multifunctional pentacyclic triterpenoids as adjuvants in cancer chemotherapy: a review
Sarika M. Kamble,Sameer N. Goyal,Chandragouda R. Patil RSC Adv. 2014 4 33370
10.
Network pharmacology-based study of the mechanisms of action of anti-diabetic triterpenoids from Cyclocarya paliurus
Zixin Lin,Yingpeng Tong,Na Li,Ziping Zhu,Junmin Li RSC Adv. 2020 10 37168
物理化学性质
沸 点：606°Cat760mmHg
折 射 率：1.58
闪 光 点：334.3°C
密 度：1.19g/cm3
计算用化学数据
疏水参数计算参考值（XlogP）:5.8
氢键供体数量:4
氢键受体数量:5
可旋转化学键数量:2
准确质量:488.350175
同位素质量:488.350175
拓扑分子极性表面积（TPSA）:98
重原子数量:35
形式电荷:0
复杂度:941
同位素原子数量:0
确定原子立构中心数量:10
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
功能3d受体数量:5
功能3 d供体数量:3
功能3d阴离子数量:1
功能3 d憎水物数量:1
功能3 d环数量:5
有效转子数量:4.6
构象异构体抽样RMSD:0.8
CID构象异构体数量:1
