Summary

IMPPAT Phytochemical identifier: IMPHY005532

Phytochemical name: Homatropine

Synonymous chemical names:
homatropine

External chemical identifiers:
CID:5282593, ChEBI:91858, SureChEMBL:SCHEMBL15275620

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Chemical structure information

SMILES:
OC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C

InChI:
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?

InChIKey:
ZTVIKZXZYLEVOL-DGKWVBSXSA-N

DeepSMILES:
OCcccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)N5C

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: 0.591

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Chemical structure download