General Characteristics
2D structure
NatID 1672
Common Name NatID_1672
Molecular Formula C28H40O6
Chemical Class Fatty Acyls > Eicosanoids
Molecular Weight 472.282 g/mol
Other names 1510671-35-8

 

Representations
Smiles C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C28H40O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)22-18(29)12-17-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,14-19,21-23,29,31H,8-13H2,1-5H3/t14-,15-,16+,17+,18-,19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1
Inchi Key OQFMRMADGWHYCD-YHOTXTRNSA-N
3D Structure

 

Calculated Properties
clogP 3.38
TPSA 91.82
HBD 2
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10378 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
10379 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