General Characteristics
2D structure
NatID 1675
Common Name NatID_1675
Molecular Formula C34H48O10
Chemical Class Phenanthrenes and derivatives
Molecular Weight 616.325 g/mol
Other names 1510671-43-8

 

Representations
Smiles C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CCC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
Inchi InChI=1S/C34H48O10/c1-16(22-14-31(2)33(4,44-31)30(39)41-22)17-7-9-19-18(12-17)8-10-21-20(19)13-25-34(43-25)11-5-6-24(32(21,34)3)42-29-28(38)27(37)26(36)23(15-35)40-29/h7,9,12,16,20-30,35-39H,5-6,8,10-11,13-15H2,1-4H3/t16-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-/m0/s1
Inchi Key FHQGOCXBOGJDOQ-RGDXCROQSA-N
3D Structure

 

Calculated Properties
clogP 2.01
TPSA 153.90
HBD 5
HBA 10
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 44
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10384 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
10385 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