Summary

IMPPAT Phytochemical identifier: IMPHY007849

Phytochemical name: Tetrandrine metabolite, N'-nor-D-

Synonymous chemical names:
cycleanorine

External chemical identifiers:
CID:3082494, ZINC:ZINC000070455475

---

Chemical structure information

SMILES:
COc1c(OC)cc2c3c1Oc1cc4[C@@H](NCCc4cc1OC)Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1

InChI:
InChI=1S/C37H40N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29-/m0/s1

InChIKey:
LHIFPLJVJKKRTD-VMPREFPWSA-N

DeepSMILES:
COccOC))cccc6Occc[C@@H]NCCc6cc%10OC))))))))CccccOcccC[C@@H]%18NCC%22))C))))ccc6OC)))))))))cc6

Functional groups:
CN(C)C, CNC, cOC, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.925

---

Chemical structure download