Summary

IMPPAT Phytochemical identifier: IMPHY006655

Phytochemical name: Pterygospermin

Synonymous chemical names:
pterygospermin

External chemical identifiers:
CID:72201063, FDASRS:ZY5W9G83WU

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Chemical structure information

SMILES:
S=C1OC2(N1Cc1ccccc1)C=CC1(C=C2)OC(=S)N1Cc1ccccc1

InChI:
InChI=1S/C22H18N2O2S2/c27-19-23(15-17-7-3-1-4-8-17)21(25-19)11-13-22(14-12-21)24(20(28)26-22)16-18-9-5-2-6-10-18/h1-14H,15-16H2

InChIKey:
OGWNPNIRZURLGD-UHFFFAOYSA-N

DeepSMILES:
S=COCN4Ccccccc6))))))))C=CCC=C6))OC=S)N4Ccccccc6

Functional groups:
CN1C(=S)OC12C=CC1(C=C2)OC(=S)N1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=C1OC2(C=CC3(C=C2)OC(=S)N3Cc2ccccc2)N1Cc1ccccc1

Scaffold Graph/Node level:
SC1OC2(CCC3(CC2)OC(S)N3CC2CCCCC2)N1CC1CCCCC1

Scaffold Graph level:
CC1CC2(CCC3(CC2)CC(C)C3CC2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.256

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Chemical structure download