Summary

IMPPAT Phytochemical identifier: IMPHY012964

Phytochemical name: Anisodamine

Synonymous chemical names:
anisodamine

External chemical identifiers:
CID:6918612, ChEMBL:CHEMBL2165224, ZINC:ZINC000003197739, FDASRS:01343Q8EL8

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Chemical structure information

SMILES:
OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)O

InChI:
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1

InChIKey:
WTQYWNWRJNXDEG-RBZJEDDUSA-N

DeepSMILES:
OC[C@H]cccccc6))))))C=O)O[C@H]C[C@H]C[C@@H][C@@H]C7)N5C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CC2CCC(C1)N2

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CC2CCC(C1)N2

Scaffold Graph level:
CC(CC1CCCCC1)CC1CC2CCC(C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.624

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Chemical structure download