Summary

IMPPAT Phytochemical identifier: IMPHY008028

Phytochemical name: Hydroxymetasequirin A

Synonymous chemical names:
hydroxymetasequirin a

External chemical identifiers:
CID:101316779, ZINC:ZINC000238775104

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Chemical structure information

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

InChI:
InChI=1S/C17H18O7/c18-10-3-1-8(5-12(10)20)15-14(22)7-24-17(15)16(23)9-2-4-11(19)13(21)6-9/h1-6,14-23H,7H2/t14-,15+,16+,17+/m1/s1

InChIKey:
OVFIRUOQFSGCID-QZWWFDLISA-N

DeepSMILES:
O[C@@H]CO[C@@H][C@H]5cccccc6)O))O))))))[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: 1.305

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Chemical structure download