Summary
SMILES: COC(=O)C1[C@H](O)O[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=O)Nc1c2cccc1)CInChI: InChI=1S/C21H26N2O5/c1-11-13-10-23-8-7-21(14-5-3-4-6-15(14)22-20(21)26)16(23)9-12(13)17(18(24)27-2)19(25)28-11/h3-6,11-13,16-17,19,25H,7-10H2,1-2H3,(H,22,26)/t11-,12-,13+,16-,17?,19+,21-/m0/s1InChIKey: BZEARLNMWSCOOH-NHZNEJAVSA-N
DeepSMILES: COC=O)C[C@H]O)O[C@H][C@@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1Nc2ccccc2C12CCN1CC3COCCC3CC12
Scaffold Graph/Node level: OC1NC2CCCCC2C12CCN1CC3COCCC3CC12
Scaffold Graph level: CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12
Functional groups: CN(C)C; COC(C)=O; C[C@H](O)OC; cNC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Yohimbine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Strychnos type
Synonymous chemical names:16,17-dihydro-17beta-hydroxyisomitraphylline
External chemical identifiers:CID:101418806
Chemical structure download