| MDL | MFCD00133794 |
| InChIKey | NODGUBIGZKATOM-UHFFFAOYSA-N |
| Inchi | 1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3 |
| SMILES | O([H])C1C2=C(C([H])=C(C3C4C(=C([H])C(=C5C(=C6C(C([H])=C(C([H])([H])[H])C7=C8C(C([H])([H])O[H])=C([H])C(C=1C8=C(C=32)C(C=45)=C76)=O)=O)O[H])O[H])O[H])O[H])O[H] |
| LogP | 4.57570 |
| PSA | 175.75000 |
| 沸点 | 994.7±65.0 °C at 760 mmHg |
| 蒸气压 | 1.8X10-27 mm Hg at 25 °C (est) |
| 闪点 | 569.2±30.8 °C |
| 溶解度 | In water, 2.85X10-4 mg/L at 25 °C (est) |
| 颜色与性状 | 无可用 |
| 溶解性 | 无可用 |
| 密度 | 2.0±0.1 g/cm3 |
| 精确分子量 | 520.07900 |
| 氢键供体数量 | 7 |
| 氢键受体数量 | 9 |
| 可旋转化学键数量 | 1 |
| 同位素质量 | 520.07943208 g/mol |
| 重原子数量 | 39 |
| 复杂度 | 1190 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 0 |
| 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） | 5.6 |
| 互变异构体数量 | 978 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 176 |
| 分子量 | 520.4 |
| EINECS | 8107 |
1.
The isolation of water-soluble natural products – challenges, strategies and perspectives
Roberto G. S. Berlinck,Camila M. Crnkovic,Juliana R. Gubiani,Darlon I. Bernardi,Laura P. Ióca,Jairo I. Quintana-Bulla Nat. Prod. Rep. 2022 39 596
2.
Protein elicitor isolated from Escherichia coli induced bioactive compound biosynthesis as well as gene expression in Glycyrrhiza uralensis Fisch adventitious roots
Jianli Li,Juan Wang,Jing Li,Jinxin Li,Shujie Liu,Wenyuan Gao RSC Adv. 2016 6 111622
3.
Photodynamic action of Hypericum perforatum hydrophilic extract against Staphylococcus aureus
Pietro Delcanale,Cormac Hally,Santi Nonell,Silvia Bonardi,Cristiano Viappiani,Stefania Abbruzzetti Photochem. Photobiol. Sci. 2020 19 324
4.
Optimization of supercritical fluid extraction for the separation of hyperforin and adhyperforin in St. John’s wort (Hypericum perforatum L.)
Mari Mannila,Hakwon Kim,Carl Isaacson,Chien M. Wai Green Chem. 2002 4 331
5.
A chromatographic and spectroscopic analytical platform for the characterization of St John's wort extract adulterations
V. A. Huck-Pezzei,L. K. Bittner,J. D. Pallua,H. Sonderegger,G. Abel,M. Popp,G. K. Bonn,C. W. Huck Anal. Methods 2013 5 616
6.
Proceedings of the Chemical Society. November 1957
Proc. Chem. Soc. 1957 301
7.
Flowers of the plant genus Hypericum as versatile photoredox catalysts
Jun-jie Wang,Kai Schwedtmann,Kun Liu,Stephen Schulz,Jan Haberstroh,Gerrit Schaper,Anja Wenke,Julia Naumann,Torsten Wenke,Stefan Wanke,Jan J. Weigand Green Chem. 2021 23 881
8.
Pressurized water extraction of naphtodianthrones in St. John's wort (Hypericum perforatum L.)
Mari Mannila,Chien M. Wai Green Chem. 2003 5 387
| PubChemId | 329815266 |
| Reaxys RN |
