NaturAr
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General Characteristics
NatID
1602
Common Name
NatID_1602
Molecular Formula
C28H36O7
Chemical Class
Steroids and steroid derivatives > Steroid lactones
Molecular Weight
484.246 g/mol
Other names
293731-92-7
Representations
Smiles
CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O
Inchi
InChI=1S/C28H36O7/c1-14-15(2)24(31)34-22(14)23-20(13-29)27(32)11-10-18-17-9-8-16-6-5-7-21(30)25(16,3)19(17)12-28(33,35-23)26(18,27)4/h5,7-8,17-20,22-23,29,32-33H,6,9-13H2,1-4H3/t17-,18-,19-,20+,22+,23-,25-,26-,27+,28-/m0/s1
Inchi Key
MCUYSKMKOFTKAD-NECSBBFXSA-N
3D Structure
Download
Calculated Properties
clogP
2.59
TPSA
113.29
HBD
3
HBA
7
Rotatable Bonds
2
Aromatic Rings
0
Heavy Atoms
35
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
7
Experiments
EID
Source
Semisynthetic?
Confidence level
References
10291
Jaborosa caulescens var. bipinnatifida
No
Low
Nicotra, V. E., Gil, R. R., Oberti, J. C., & Burton, G. (2007). Withanolides with Phytotoxic Activity from Jaborosa caulescens var. caulescens and J. caulescens var. bipinnatifida. Journal of Natural Products, 70(5), 808–812. https://doi.org/10.1021/np070030g
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity