Summary
IMPPAT Phytochemical identifier: IMPHY006849
Phytochemical name: Neopine
Synonymous chemical names:neopine
External chemical identifiers:CID:5462437, ChEBI:7509, FDASRS:TM43JB0IA8, SureChEMBL:SCHEMBL679477
Chemical structure information
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-NDeepSMILES:
COcccccc6O[C@@H][C@]5CCN[C@H]C%11)C6=CC[C@@H]%10O))))))CFunctional groups:
CC=C(C)C, CN(C)C, CO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2C3Cc4cccc5c4C2(CCN3)C(CC1)O5Scaffold Graph/Node level:
C1CC2CC3NCCC45C(CCCC34)OC(C1)C25Scaffold Graph level:
C1CC2CC3CCCC45C(CCCC34)CC(C1)C25
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Phenanthrenes and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids
NP-Likeness score: 2.496
Chemical structure download