General Characteristics
2D structure
NatID 1739
Common Name NatID_1739
Molecular Formula C28H38O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 486.262 g/mol
Other names 296268-74-1

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32CO)C1
Inchi InChI=1S/C28H38O7/c1-14-11-22(34-24(32)15(14)2)26(4,33)19-6-5-18-16-12-23-28(35-23)21(31)8-7-20(30)25(28,3)17(16)9-10-27(18,19)13-29/h7-8,16-19,21-23,29,31,33H,5-6,9-13H2,1-4H3/t16-,17+,18+,19-,21+,22-,23-,25+,26-,27-,28-/m1/s1
Inchi Key RWEADYYIUOTOIX-SCDNSAQNSA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 116.59
HBD 3
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10462 Eriolarynx lorentzii No Low Misico, R. I., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (2000). Withanolides from Vassobia lorentzii. Journal of Natural Products, 63(10), 1329–1332. https://doi.org/10.1021/np000022z

 

Bioassay ID NPASS ID Target Activity type Activity