Summary
SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)CInChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1InChIKey: NNDKZTBFZTWKLA-QISBLDNZSA-N
DeepSMILES: COcccccc6O[C@@H][C@]5CCN[C@H]C%11)C6=CC[C@@H]%10O))))))C
Scaffold Graph/Node/Bond level: C1=C2C3Cc4cccc5c4C2(CCN3)C(CC1)O5
Scaffold Graph/Node level: C1CC2CC3NCCC45C(CCCC34)OC(C1)C25
Scaffold Graph level: C1CC2CC3CCCC45C(CCCC34)CC(C1)C25
Functional groups: CC=C(C)C; CN(C)C; CO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: BenzenoidsClassyFire Class: Phenanthrenes and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids|Morphinan alkaloids
Synonymous chemical names:neopine
External chemical identifiers:CID:5462437; ChEBI:7509; FDASRS:TM43JB0IA8; SureChEMBL:SCHEMBL679477
Chemical structure download