Summary

IMPPAT Phytochemical identifier: IMPHY005658

Phytochemical name: Ushinsunine

Synonymous chemical names:
micheline a, ushinsunine

External chemical identifiers:
CID:197018, ChEMBL:CHEMBL1617041, ZINC:ZINC000031544374, SureChEMBL:SCHEMBL11033746

---

Chemical structure information

SMILES:
CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1

InChI:
InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17+/m0/s1

InChIKey:
NVMGTUCOAQKLLO-DLBZAZTESA-N

DeepSMILES:
CNCCcc[C@H]6[C@H]O)cccccc6-c%10ccc%14)OCO5

Functional groups:
CN(C)C, CO, c1cOCO1

---

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

ClassyFire Subclass: Hydroxy-7-aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.699

---

Chemical structure download