IMPPAT Phytochemical information:
Acorine
Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID000971
Phytochemical name: Acorine
Synonymous chemical names:acorine
External chemical identifiers:CID:CID_172430956
Chemical structure information
SMILES:
CC(=O)O[C@H]1C[C@@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H](C3)C[C@]12[C@H]5[C@H](O)[C@H]([C@@H](C41O)O)C(=C)C2InChI:
InChI=1S/C23H31NO5/c1-10-4-21-5-12-8-24-9-20(3)6-13(29-11(2)25)7-22(16(12)20)17(21)15(26)14(10)18(27)23(21,28)19(22)24/h12-19,26-28H,1,4-9H2,2-3H3/t12-,13+,14-,15-,16-,17-,18+,19+,20+,21-,22+,23?/m1/s1InChIKey:
MKBDARIDQJIABU-UCRFRDRDSA-NDeepSMILES:
CC=O)O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6[C@@H]C6)C[C@][C@H]6[C@H]O)[C@H][C@@H]C%116O))O))C=C)C6Functional groups:
CC(=O)OC, CN(C)C, CO, C=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CC23CC4CN5CC6CCCC7(C64)C5C2CC1CC37Scaffold Graph/Node level:
CC1CC23CC4CN5CC6CCCC7(C64)C5C2CC1CC37Scaffold Graph level:
CC1CC23CC4CC5CC6CCCC7(C64)C5C2CC1CC37
Chemical classification
NP Classifier Biosynthetic pathway: Alkaloids, TerpenoidsNP Classifier Superclass: PseudoalkaloidsNP Classifier Class: Terpenoid alkaloidsNP-Likeness score: 2.559
Chemical structure download
