Summary

IMPPAT Phytochemical identifier: IMPHY011732

Phytochemical name: Isotetrandrine

Synonymous chemical names:
isotetrandrine

External chemical identifiers:
CID:457825, ChEMBL:CHEMBL449690, ZINC:ZINC000038146181, FDASRS:C7WJK43784, SureChEMBL:SCHEMBL718928, MolPort-001-728-135

---

Chemical structure information

SMILES:
COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C

InChI:
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1

InChIKey:
WVTKBKWTSCPRNU-XZWHSSHBSA-N

DeepSMILES:
COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6OC)))))))))cc6))))))))C

Functional groups:
CN(C)C, 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: 1.667

---

Chemical structure download