Summary

IMPPAT Phytochemical identifier: IMPHY000640

Phytochemical name: beta-ERYTHROIDINE

Synonymous chemical names:
beta-erythroidine

External chemical identifiers:
CID:10074, ChEMBL:CHEMBL3318888, ChEBI:27795, ZINC:ZINC000056871237, FDASRS:7334EOU8K5, SureChEMBL:SCHEMBL4216928

---

Chemical structure information

SMILES:
CO[C@H]1C=CC2=CCN3[C@]2(C1)C1=C(CC3)COC(=O)C1

InChI:
InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13?,16-/m0/s1

InChIKey:
PXWINCSLFXUWBZ-VYIIXAMBSA-N

DeepSMILES:
CO[C@H]C=CC=CCN[C@]5C9)C=CCC6))COC=O)C6

Functional groups:
CC(C)=C(C)C, CC=C(C)C=CC, CN(C)C, COC, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C(CCN3CC=C4C=CCCC423)CO1

Scaffold Graph/Node level:
OC1CC2C(CCN3CCC4CCCCC423)CO1

Scaffold Graph level:
CC1CCC2CCC3CCC4CCCCC43C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 3.459

---

Chemical structure download