Summary
IMPPAT Phytochemical identifier: IMPHY010830
Phytochemical name: (1S,8'R)-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
Synonymous chemical names:dihydroparfumine, fumaritine
External chemical identifiers:CID:21627986, ZINC:ZINC000105490305
Chemical structure information
SMILES:
COc1cc2CCN([C@]3(c2cc1O)Cc1c([C@H]3O)c2OCOc2cc1)CInChI:
InChI=1S/C20H21NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3/t19-,20+/m1/s1InChIKey:
YUIGSRGRYOBFRF-UXHICEINSA-NDeepSMILES:
COcccCCN[C@]c6cc%10O))))Ccc[C@H]5O))cOCOc5cc9)))))))))))CFunctional groups:
CN(C)C, CO, c1cOCO1, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3Scaffold Graph/Node level:
C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1Scaffold Graph level:
C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Tetrahydroisoquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids
NP-Likeness score: 1.86
Chemical structure download