Summary

IMPPAT Phytochemical identifier: IMPHY014725

Phytochemical name: 11-Methoxy-henningsamine

Synonymous chemical names:
11-methoxy henningsamine

External chemical identifiers:
CID:13994710, ZINC:ZINC000031500787

---

Chemical structure information

SMILES:
COc1ccc2c(c1)N(C(=O)C)[C@@H]1[C@@]32CCN2[C@H]3C[C@@H]3[C@H]1[C@@H](OCC=C3C2)OC(=O)C

InChI:
InChI=1S/C24H28N2O5/c1-13(27)26-19-10-16(29-3)4-5-18(19)24-7-8-25-12-15-6-9-30-23(31-14(2)28)21(22(24)26)17(15)11-20(24)25/h4-6,10,17,20-23H,7-9,11-12H2,1-3H3/t17-,20-,21+,22-,23-,24+/m0/s1

InChIKey:
COYAPIDJCSAGJF-QECFBVRUSA-N

DeepSMILES:
COcccccc6)NC=O)C))[C@@H][C@]5CCN[C@H]5C[C@@H][C@H]9[C@@H]OCC=C7C%11)))))OC=O)C

Functional groups:
CC=C(C)C, CN(C)C, CO[C@H](C)OC(C)=O, cN(C)C(C)=O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43

Scaffold Graph level:
C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Strychnos type

NP-Likeness score: 2.332

---

Chemical structure download