Summary

IMPPAT Phytochemical identifier: IMPHY006691

Phytochemical name: Preakuammicine

Synonymous chemical names:
preakuammicine

External chemical identifiers:
CID:71768191, ZINC:ZINC000205357954

---

Chemical structure information

SMILES:
C/C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@](CO)(C(=O)OC)C3=Nc1c4cccc1

InChI:
InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1

InChIKey:
DSOCELULQRKOMA-OQTQPSEISA-N

DeepSMILES:
C/C=C/CNCC[C@@][C@@H]5C[C@@H]/9[C@]CO))C=O)OC)))C6=Ncc9cccc6

Functional groups:
C/C=C(/C)C, CN(C)C, CO, COC(C)=O, cN=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34C(=Nc5ccccc53)CC1CC24

Scaffold Graph/Node level:
CC1CN2CCC34C(CC1CC23)NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34C(CC1CC23)CC1CCCCC14

---

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, Corynanthe type

NP-Likeness score: 2.185

---

Chemical structure download