Summary

IMPPAT Phytochemical identifier: IMPHY001483

Phytochemical name: Xylopine

Synonymous chemical names:
(-)-xylopine, (-)xylopine, friedelin (-) xylopine, xylopine

External chemical identifiers:
CID:160503, ChEMBL:CHEMBL452201, ChEBI:10083, ZINC:ZINC000000898806, SureChEMBL:SCHEMBL6686161

---

Chemical structure information

SMILES:
COc1ccc2-c3c4[C@@H](Cc2c1)NCCc4cc1c3OCO1

InChI:
InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1

InChIKey:
RFWCCZDSXIZJMF-CQSZACIVSA-N

DeepSMILES:
COcccc-cc[C@@H]Cc6c%10)))NCCc6ccc%10OCO5

Functional groups:
CNC, c1cOCO1, 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: 1.65

---

Chemical structure download