Summary

IMPPAT Phytochemical identifier: IMPHY013948

Phytochemical name: (S)-Nandigerine

Synonymous chemical names:
(+)-nandigerine, hernangerine, nandigerine, nandigerine, (+)

External chemical identifiers:
CID:422682, ChEBI:174972

---

Chemical structure information

SMILES:
COc1c(O)ccc2c1-c1c3C(C2)NCCc3cc2c1OCO2

InChI:
InChI=1S/C18H17NO4/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17/h2-3,7,11,19-20H,4-6,8H2,1H3

InChIKey:
CFUKKPQRQGCLAT-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6-ccCC6)NCCc6ccc%10OCO5

Functional groups:
CNC, c1cOCO1, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.232

---

Chemical structure download