Summary

IMPPAT Phytochemical identifier: IMPHY002408

Phytochemical name: 11-Methoxydiaboline

Synonymous chemical names:
11-methoxydiaboline

External chemical identifiers:
CID:13994712, ZINC:ZINC000238781076, FDASRS:FT3S93R9T8

---

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](O)OCC=C3C2

InChI:
InChI=1S/C22H26N2O4/c1-12(25)24-17-9-14(27-2)3-4-16(17)22-6-7-23-11-13-5-8-28-21(26)19(20(22)24)15(13)10-18(22)23/h3-5,9,15,18-21,26H,6-8,10-11H2,1-2H3/t15-,18-,19+,20-,21+,22+/m0/s1

InChIKey:
CWUAKNMXNCKRQK-ZKRAORQLSA-N

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

Functional groups:
CC=C(C)C, CN(C)C, CO[C@H](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: Strychnos type

NP-Likeness score: 2.406

---

Chemical structure download