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Details

Stereochemistry MIXED
Molecular Formula C19H26O3
Molecular Weight 302.4079
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALLETHRIN

SMILES

CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

InChI

InChIKey=ZCVAOQKBXKSDMS-UHFFFAOYSA-N
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

HIDE SMILES / InChI

Molecular Formula C19H26O3
Molecular Weight 302.4079
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
42.5 µM [IC50]
48.2 µM [IC50]
16.5 µM [IC50]
37.8 µM [EC50]
50.2 µM [IC50]
2.6 µM [IC50]

PubMed

Substance Class Chemical
Record UNII
0X03II877M
Record Status Validated (UNII)
Record Version