Summary

IMPPAT Phytochemical identifier: IMPHY013666

Phytochemical name: Hyoscyamal

Synonymous chemical names:
hyoscyamal

External chemical identifiers:
CID:129880591

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Chemical structure information

SMILES:
OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)(N2C)C=O

InChI:
InChI=1S/C18H23NO4/c1-19-14-7-8-18(19,12-21)10-15(9-14)23-17(22)16(11-20)13-5-3-2-4-6-13/h2-6,12,14-16,20H,7-11H2,1H3/t14?,15?,16-,18?/m1/s1

InChIKey:
PHYDFSZUNLSCDZ-LMBQMVEXSA-N

DeepSMILES:
OC[C@H]cccccc6))))))C=O)OCCCCCCC7)N5C))C=O

Functional groups:
CC=O, 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: 1.018

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Chemical structure download