General Characteristics
2D structure
NatID 1676
Common Name NatID_1676
Molecular Formula C25H30O4
Chemical Class Phenanthrenes and derivatives
Molecular Weight 394.214 g/mol
Other names 1510671-49-4

 

Representations
Smiles CC(=O)C[C@@H](O)[C@@H](C)c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C
Inchi InChI=1S/C25H30O4/c1-14(26)11-21(27)15(2)16-6-8-18-17(12-16)7-9-20-19(18)13-23-25(29-23)10-4-5-22(28)24(20,25)3/h4-6,8,12,15,19-21,23,27H,7,9-11,13H2,1-3H3/t15-,19-,20-,21+,23-,24-,25-/m0/s1
Inchi Key AUIHFZLFRCLGQE-DCSRFSSUSA-N
3D Structure

 

Calculated Properties
clogP 3.85
TPSA 66.90
HBD 1
HBA 4
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10388 Salpichroa origanifolia No Low Nicotra, V. E., Basso, A. V., Ramacciotti, N. S., & Misico, R. I. (2013). Withanolides with Phytotoxic Activity from Two Species of the Genus Salpichroa: S. origanifolia and S. tristis var. lehmannii. Journal of Natural Products, 76(12), 2219–2225. https://doi.org/10.1021/np400559p
10389 Salpichroa tristis No Low Nicotra, V. E., Basso, A. V., Ramacciotti, N. S., & Misico, R. I. (2013). Withanolides with Phytotoxic Activity from Two Species of the Genus Salpichroa: S. origanifolia and S. tristis var. lehmannii. Journal of Natural Products, 76(12), 2219–2225. https://doi.org/10.1021/np400559p

 

Bioassay ID NPASS ID Target Activity type Activity