NaturAr
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General Characteristics
NatID
1323
Common Name
NatID_1323
Molecular Formula
C28H37ClO7
Chemical Class
Steroids and steroid derivatives > Steroid lactones
Molecular Weight
520.223 g/mol
Other names
135293-23-1
Representations
Smiles
CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O
Inchi
InChI=1S/C28H37ClO7/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-19(29)27(33)9-6-7-20(30)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-19,21-22,32-34H,8-12H2,1-5H3/t15-,16+,17+,18+,19+,21-,22+,24+,25+,26-,27-,28+/m1/s1
Inchi Key
HKTSJGOKYYETBF-BSGZTAMASA-N
3D Structure
Download
Calculated Properties
clogP
3.03
TPSA
113.29
HBD
3
HBA
7
Rotatable Bonds
1
Aromatic Rings
0
Heavy Atoms
36
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
7
Experiments
EID
Source
Semisynthetic?
Confidence level
References
9650
Jaborosa rotacea
No
Very High
Nicotra, V. E., Ramacciotti, N. S., Gil, R. R., Oberti, J. C., Feresin, G. E., Guerrero, C. A., Baggio, R. F., Garland, M. T., & Burton, G. (2006). Phytotoxic Withanolides from Jaborosa rotacea. Journal of Natural Products, 69(5), 783–789. https://doi.org/10.1021/np0600090
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity