IMPPAT Phytochemical information:
Plaunol e
Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID007696
Phytochemical name: Plaunol e
Synonymous chemical names:plaunol e
External chemical identifiers:CID:CID_177429744
Chemical structure information
SMILES:
CC(=O)O[C@H](c1cocc1)CC12[C@H](O)OC[C@]34C2C[C@H](O)C=C4C(=O)O[C@@H]3CC1=CInChI:
InChI=1S/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3/t14-,16+,17?,18-,20-,21?,22+/m1/s1InChIKey:
CRUGKFQBOCUEHC-LTBDMJEGSA-NDeepSMILES:
CC=O)O[C@H]ccocc5)))))CC[C@H]O)OC[C@@]C6C[C@H]O)C=C6C=O)O[C@@H]9CC%15=CFunctional groups:
CC(=O)OC, coc, CO[C@@H](O)C, CO, CC=C1CCOC1=O, C=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C3=CCCC4C1(CCc1ccoc1)COCC324Scaffold Graph/Node level:
CC1CC2OC(O)C3CCCC4C1(CCC1CCOC1)COCC234Scaffold Graph level:
CC1CC2CC(C)C3(CCC4CCCC4)CCCC24C1CCCC34
Chemical classification
NP Classifier Biosynthetic pathway: TerpenoidsNP Classifier Superclass: DiterpenoidsNP Classifier Class: Colensane and Clerodane diterpenoidsNP-Likeness score: 3.153
Chemical structure download
