IMPPAT Phytochemical information:
Isoapressin
Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID000797
Phytochemical name: Isoapressin
Synonymous chemical names:isoapressin
External chemical identifiers:CID:CID_177599569
Chemical structure information
SMILES:
CC(=O)O[C@]1(C)[C@H](O)CC2C(C3C41OO[C@@]3(C=C4)C)OC(=O)C2=CInChI:
InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3/t10?,11-,12?,13?,15-,16-,17?/m1/s1InChIKey:
GWCCKOPANXZXHK-QZNHEWRWSA-NDeepSMILES:
CC=O)O[C@]C)[C@H]O)CCCCC7OO[C@@]5C=C6))C))))))OC=O)C5=CFunctional groups:
CC(=O)OC, CO, COOC, CC=CC, C=C1CCOC1=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC13CCC(OO1)C23Scaffold Graph level:
CC1CC2C(CCCC34CCC(CC3)C24)C1C
Chemical classification
NP Classifier Biosynthetic pathway: TerpenoidsNP Classifier Superclass: SesquiterpenoidsNP Classifier Class: Guaiane sesquiterpenoidsNP-Likeness score: 3.219
Chemical structure download
