General Characteristics
2D structure
NatID 323
Common Name 2-Oxo-3α-hydroxy-ent-labd-7-en-15-oic acid
Molecular Formula C20H32O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 336.230 g/mol
Other names

 

Representations
Smiles CC1=CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O
Inchi InChI=1S/C20H32O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14,16,18,24H,6,8-11H2,1-5H3,(H,22,23)/t12-,14-,16-,18-,20+/m1/s1
Inchi Key MBQOTTVGQWAFTC-ZMOJJHALSA-N
3D Structure

 

Calculated Properties
clogP 3.83
TPSA 74.60
HBD 2
HBA 3
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9882 Ophryosporus charua No High Favier, L. S., Nieto, M., Giordano, O. S., & Tonn, C. E. (1997). Diterpenoids and flavonoids from Ophryosporus charrua. Phytochemistry, 45(7), 1469–1474. https://doi.org/10.1016/s0031-9422(97)00147-7

 

Bioassay ID NPASS ID Target Activity type Activity