Summary

IMPPAT Phytochemical identifier: IMPHY013107

Phytochemical name: Sophoranol

Synonymous chemical names:
sophoranol

External chemical identifiers:
CID:12442899, ChEMBL:CHEMBL3590537, ChEBI:80905, SureChEMBL:SCHEMBL564487, MolPort-039-338-505

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Chemical structure information

SMILES:
O=C1CCC[C@H]2N1C[C@]1(O)CCCN3[C@@H]1[C@@H]2CCC3

InChI:
InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1

InChIKey:
VQYBAEAOOJBSTR-QHSBEEBCSA-N

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

Functional groups:
CC(=O)N(C)C, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CCCN4CCCC(CN12)C34

Scaffold Graph/Node level:
OC1CCCC2C3CCCN4CCCC(CN12)C34

Scaffold Graph level:
CC1CCCC2C1CC1CCCC3CCCC2C31

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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: 1.696

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Chemical structure download