General Characteristics
2D structure
NatID 1671
Common Name NatID_1671
Molecular Formula C30H42O7
Chemical Class Fatty Acyls > Eicosanoids
Molecular Weight 514.293 g/mol
Other names 1510671-31-4

 

Representations
Smiles CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
Inchi InChI=1S/C30H42O7/c1-15(21-14-27(4)29(6,37-27)25(33)35-21)24-20(34-16(2)31)13-19-17-12-23-30(36-23)10-7-8-22(32)28(30,5)18(17)9-11-26(19,24)3/h7-8,15,17-21,23-25,33H,9-14H2,1-6H3/t15-,17-,18+,19+,20-,21-,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1
Inchi Key MYXQLZRXBHWFOU-LILVLQOTSA-N
3D Structure

 

Calculated Properties
clogP 3.95
TPSA 97.89
HBD 1
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10376 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
10377 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