Summary
SMILES: OC[C@H]1O[C@@H](O[C@H]2C/C=C(C)/CC[C@@H]3[C@H](/C=C/2C)OC(=O)C3=C)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C21H30O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,13-19,21-25H,3-4,6-7,9H2,1-2H3/b10-5+,11-8+/t13-,14-,15-,16+,17+,18-,19+,21+/m0/s1InChIKey: DMRCRRQHOSAUMP-QQZWNZOASA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]C/C=CC)/CC[C@@H][C@H]/C=C/%10C)))OC=O)C5=C)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C=C1C(=O)OC2C=CC(OC3CCCCO3)CC=CCCC12
Scaffold Graph/Node level: CC1C(O)OC2CCC(OC3CCCCO3)CCCCCC21
Scaffold Graph level: CC1CC2CCC(CC3CCCCC3)CCCCCC2C1C
Functional groups: C/C(C)=CC; C/C=C(/C)C; C=C1CCOC1=O; CO; CO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Germacrane sesquiterpenoids
Synonymous chemical names:picriside c
External chemical identifiers:CID:13855735
Chemical structure download