NaturAr
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General Characteristics
NatID
1214
Common Name
NatID_1214
Molecular Formula
C38H60N2O3
Chemical Class
Prenol lipids > Diterpenoids
Molecular Weight
592.460 g/mol
Other names
Representations
Smiles
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)NC(C)(C)C(C)(C)C)O2
Inchi
InChI=1S/C38H60N2O3/c1-27-19-20-29-33(5,6)21-16-22-37(29,12)38(27)24-23-36(11,43-38)25-30(41)40(26-28-17-14-13-15-18-28)34(7,8)31(42)39-35(9,10)32(2,3)4/h13-15,17-19,29H,16,20-26H2,1-12H3,(H,39,42)/t29-,36-,37-,38+/m0/s1
Inchi Key
ICHMCWGAKQTBPI-RHOXKHGNSA-N
3D Structure
Download
Calculated Properties
clogP
8.62
TPSA
58.64
HBD
1
HBA
3
Rotatable Bonds
7
Aromatic Rings
1
Heavy Atoms
43
Aromatic Carbocycles
1
Aromatic Heterocycles
0
Number of NO
5
Experiments
EID
Source
Semisynthetic?
Confidence level
References
9475
Grindelia pulchella
No
Very High
Reta, G. F., Chiaramello, A. I., García, C., León, L. G., Martín, V. S., Padrón, J. M., Tonn, C. E., & Donadel, O. J. (2013). Derivatives of grindelic acid: From a non-active natural diterpene to synthetic antitumor derivatives. European Journal of Medicinal Chemistry, 67, 28–38. https://doi.org/10.1016/j.ejmech.2013.06.013
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity