Summary

IMPPAT Phytochemical identifier: IMPHY002298

Phytochemical name: Bisjatrorrhizine

Synonymous chemical names:
bisjatrorrhizine

External chemical identifiers:
CID:101306932

---

Chemical structure information

SMILES:
COC1=CC2=C3C=c4ccc(c(c4=C[NH+]3CCC2=C(C1=O)C1=C2CC[NH+]3C(=C2C=C(C1=O)OC)C=c1c(=C3)c(OC)c(cc1)OC)OC)OC

InChI:
InChI=1S/C40H36N2O8/c1-45-31-9-7-21-15-29-25-17-33(47-3)37(43)35(23(25)11-13-41(29)19-27(21)39(31)49-5)36-24-12-14-42-20-28-22(8-10-32(46-2)40(28)50-6)16-30(42)26(24)18-34(48-4)38(36)44/h7-10,15-20H,11-14H2,1-6H3/p+2

InChIKey:
NHXZRJFEZGSGMU-UHFFFAOYSA-P

DeepSMILES:
COC=CC=CC=cccccc6=C[NH+]%10CCC%14=CC%18=O))C=CCC[NH+]C=C6C=CC%10=O))OC)))))C=cc=C6)cOC))ccc6))OC))))))))))))))))))))OC)))OC

Functional groups:
CC1=C2C=C(OC)C(=O)C(C3=C4CC[NH+](C)C(C)=C4C=C(OC)C3=O)=C2CC[NH+]1C, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C3C=c4ccccc4=C[NH+]3CCC2=C1C1=C2CC[NH+]3C=c4ccccc4=CC3=C2C=CC1=O

Scaffold Graph/Node level:
OC1CCC2C(CCN3CC4CCCCC4CC23)C1C1C(O)CCC2C1CCN1CC3CCCCC3CC21

Scaffold Graph level:
CC1CCC2C3CC4CCCCC4CC3CCC2C1C1C(C)CCC2C3CC4CCCCC4CC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids

NP-Likeness score: 0.486

---

Chemical structure download