Summary

IMPPAT Phytochemical identifier: IMPHY010532

Phytochemical name: Swertiamarin

Synonymous chemical names:
swertiamarin

External chemical identifiers:
CID:442435, ChEMBL:CHEMBL456138, ChEBI:9370, ZINC:ZINC000004098354, FDASRS:4038595T7Y, SureChEMBL:SCHEMBL422560, MolPort-001-741-024

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Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1

InChIKey:
HEYZWPRKKUGDCR-QBXMEVCASA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@@]6O)CCOC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC2CC(OC3CCCCO3)OC=C12

Scaffold Graph/Node level:
OC1OCCC2CC(OC3CCCCO3)OCC21

Scaffold Graph level:
CC1CCCC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 3.071

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Chemical structure download