General Characteristics
2D structure
NatID 1674
Common Name NatID_1674
Molecular Formula C28H38O6
Chemical Class Steroids and steroid derivatives > 5,6-epoxysteroids
Molecular Weight 470.267 g/mol
Other names 1510671-39-2

 

Representations
Smiles C[C@@H](C1=C[C@@H](O)[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
Inchi InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18+,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1
Inchi Key YSQAQXCFSXPGGZ-YPCKZGDBSA-N
3D Structure

 

Calculated Properties
clogP 3.30
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
10382 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
10383 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