Summary

IMPPAT Phytochemical identifier: IMPHY008581

Phytochemical name: Metasequirin B

Synonymous chemical names:
metasequirin b

External chemical identifiers:
CID:101593088

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Chemical structure information

SMILES:
O[C@@H]1[C@H]2OC[C@H]([C@@H]2c2c(-c3c1cc(O)c(c3)O)cc(c(c2)O)O)O

InChI:
InChI=1S/C17H16O7/c18-10-1-6-7-2-11(19)13(21)4-9(7)16(23)17-15(14(22)5-24-17)8(6)3-12(10)20/h1-4,14-23H,5H2/t14-,15+,16+,17+/m1/s1

InChIKey:
VOTPLSCESBOZLX-QZWWFDLISA-N

DeepSMILES:
O[C@@H][C@H]OC[C@H][C@@H]5cc-cc%10ccO)cc6)O))))))cccc6)O))O))))))O

Functional groups:
CO, COC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1OCCC1c1ccccc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)CC1OCCC1C1CCCCC21

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC1C1CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.392

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Chemical structure download