Summary
IMPPAT Phytochemical identifier: IMPHY004004
Phytochemical name: Scoparinol
Synonymous chemical names:scoparinol, scoparinol (diterpene)
External chemical identifiers:CID:14781533, ZINC:ZINC000096023884, MolPort-035-705-932
Chemical structure information
SMILES:
OC/C=C(/CC[C@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)CInChI:
InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23+,24-,26-,27+/m0/s1InChIKey:
WGSYIFPPMZUQAN-IZCLTQQPSA-NDeepSMILES:
OC/C=C/CC[C@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)CO))))))))OC=O)cccccc6))))))))))))))CFunctional groups:
C/C=C(/C)C, C=C(C)C, CO, cC(=O)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1Scaffold Graph/Node level:
CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1Scaffold Graph level:
CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Labdane diterpenoids
NP-Likeness score: 2.586
Chemical structure download