Summary

IMPPAT Phytochemical identifier: IMPHY008763

Phytochemical name: Predicentrine

Synonymous chemical names:
predicentrine

External chemical identifiers:
CID:10042942, ChEMBL:CHEMBL404136

---

Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(O)cc4c3[C@H](Cc2cc1OC)N(C)CC4

InChI:
InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1

InChIKey:
OUTYMWDDJORZOH-AWEZNQCLSA-N

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

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

---

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: 1.605

---

Chemical structure download