Summary

IMPPAT Phytochemical identifier: IMPHY014486

Phytochemical name: Deoxyaconine

Synonymous chemical names:
pseudaconine

External chemical identifiers:
CID:78358520

---

Chemical structure information

SMILES:
COCC12CN(CC)C3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3C4C[C@@](C3O)([C@H](C2)OC)O)O)C(CC1O)OC

InChI:
InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1

InChIKey:
WZGCQIYOKDLWMF-MNDTZMJDSA-N

DeepSMILES:
COCCCNCC))CC[C@@H]6COC))C5[C@@][C@@H]C7C[C@@]C5O))[C@H]C7)OC)))O)))))O)))))CCC8O)))OC

Functional groups:
CN(C)C, CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.329

---

Chemical structure download