Summary

IMPPAT Phytochemical identifier: IMPHY008580

Phytochemical name: Metasequirin A

Synonymous chemical names:
metasequirin a

External chemical identifiers:
CID:101324827, ZINC:ZINC000238761203

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@H]1[C@H](O)CO[C@@H]1[C@H](c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C17H18O6/c18-11-4-1-9(2-5-11)15-14(21)8-23-17(15)16(22)10-3-6-12(19)13(20)7-10/h1-7,14-22H,8H2/t14-,15+,16+,17+/m1/s1

InChIKey:
IUXYOUYIVWPTJW-QZWWFDLISA-N

DeepSMILES:
Occcccc6))[C@H][C@H]O)CO[C@@H]5[C@H]cccccc6)O))O)))))O

Functional groups:
CO, COC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2OCCC2c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CC2OCCC2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.427

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Chemical structure download