Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007149

Phytochemical name: Boldine

Synonymous chemical names:
boldine, (+)-boldine

External chemical identifiers:
CID:CID_10154, ChEMBL:CHEMBL388342, ChEBI:CHEBI:3148, ZINC:ZINC000000135449, FDASRS:8I91GE2769, SureChEMBL:SCHEMBL177550, MolPort-001-728-137

---

Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(O)cc4c3[C@H](Cc2cc1O)N(C)CC4

InChI:
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

InChIKey:
LZJRNLRASBVRRX-ZDUSSCGKSA-N

DeepSMILES:
COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14O)))))NC)CC6

Functional groups:
cOC, cO, CN(C)C

Link to spectral information:
MSBNK-Washington_State_Univ-BML80832, MSBNK-Washington_State_Univ-BML80831, MSBNK-Washington_State_Univ-BML80830, MSBNK-RIKEN_NPDepo-NGA00419, MSBNK-RIKEN_NPDepo-NGA00420, MSBNK-RIKEN_NPDepo-NGA00417, MSBNK-RIKEN_NPDepo-CB000103, MSBNK-IPB_Halle-PB001521, MSBNK-RIKEN_NPDepo-NGA00418

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

---

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: 1.762

---

Chemical structure download