Summary

IMPPAT Phytochemical identifier: IMPHY012559

Phytochemical name: Brugine

Synonymous chemical names:
brugine

External chemical identifiers:
CID:442998, ChEBI:3194

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Chemical structure information

SMILES:
O=C([C@H]1SSCC1)OC1CC2CCC(C1)N2C

InChI:
InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1

InChIKey:
BOJOZZSCQUTEBY-QUBJWBRDSA-N

DeepSMILES:
O=C[C@H]SSCC5)))))OCCCCCCC7)N5C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2)C1CCSS1

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2)C1CCSS1

Scaffold Graph level:
CC(CC1CC2CCC(C2)C1)C1CCCC1

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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: 0.77

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Chemical structure download