Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015855

Phytochemical name: Sophocarpine

Synonymous chemical names:
Sophocarpine, sophocarpine

External chemical identifiers:
CID:CID_115269, ChEMBL:CHEMBL377725, ZINC:ZINC000003881784, MolPort-002-507-290

---

Chemical structure information

SMILES:
O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3

InChI:
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1

InChIKey:
AAGFPTSOPGCENQ-JLNYLFASSA-N

DeepSMILES:
O=CC=CC[C@H]N6C[C@@H]CCCN[C@@H]6[C@@H]%10CCC6

Functional groups:
CN1CCC=CC1=O, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA003186, MSBNK-NaToxAq-NA003187, MSBNK-NaToxAq-NA003188, MSBNK-NaToxAq-NA003552, MSBNK-NaToxAq-NA003550, MSBNK-NaToxAq-NA003551, MSBNK-NaToxAq-NA003553, MSBNK-NaToxAq-NA003549, MSBNK-NaToxAq-NA003184, MSBNK-NaToxAq-NA003185, MSBNK-NaToxAq-NA002807, MSBNK-NaToxAq-NA002409, MSBNK-NaToxAq-NA002410, MSBNK-NaToxAq-NA002411, MSBNK-NaToxAq-NA002412, MSBNK-NaToxAq-NA002808, MSBNK-NaToxAq-NA002804, MSBNK-NaToxAq-NA002805, MSBNK-NaToxAq-NA002806, MSBNK-NaToxAq-NA002413

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2C3CCCN4CCCC(CN12)C34

Scaffold Graph/Node level:
OC1CCCC2C3CCCN4CCCC(CN12)C34

Scaffold Graph level:
CC1CCCC2C1CC1CCCC3CCCC2C31

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Matrine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.982

---

Chemical structure download