Summary
IMPPAT Phytochemical identifier: IMPHY000976
Phytochemical name: Hasubanonine
Synonymous chemical names:hasubanonine
External chemical identifiers:CID:442246, ChEMBL:CHEMBL1724728, ChEBI:5629, FDASRS:9TLC4WA6XC, SureChEMBL:SCHEMBL518671
Chemical structure information
SMILES:
COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)c1c(CC2)ccc(c1OC)OCInChI:
InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1InChIKey:
DXUSNRCTWFHYFS-LEWJYISDSA-NDeepSMILES:
COC=COC))[C@][C@]CC6=O)))CCN5C))))ccCC6))cccc6OC)))OCFunctional groups:
CN(C)C, COC(C)=C(OC)C(C)=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CC23CCc4ccccc4C2(CCN3)C1Scaffold Graph/Node level:
OC1CCC23CCC4CCCCC4C2(CCN3)C1Scaffold Graph level:
CC1CCC23CCCC2(C1)C1CCCCC1CC3
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Hasubanan alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Hasubanan alkaloids, Isoquinoline alkaloids
NP-Likeness score: 2.12
Chemical structure download
