Summary

IMPPAT Phytochemical identifier: IMPHY006893

Phytochemical name: (1R,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene

Synonymous chemical names:
papaverrubine b

External chemical identifiers:
CID:12309624, ZINC:ZINC000033833244

---

Chemical structure information

SMILES:
CO[C@H]1O[C@H]2c3cc(OC)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC

InChI:
InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1

InChIKey:
JEUAVYPZVKRQOZ-DYXWJJEUSA-N

DeepSMILES:
CO[C@H]O[C@H]cccOC))ccc6CCN[C@@H]%11cc%15cOCOc5cc9)))))))))))))))OC

Functional groups:
CNC, c1cOCO1, cOC, c[C@@H](OC)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21

Scaffold Graph level:
C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Rhoeadine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.665

---

Chemical structure download