Summary

IMPPAT Phytochemical identifier: IMPHY011147

Phytochemical name: Styraxin

Synonymous chemical names:
styraxin

External chemical identifiers:
CID:443022, ChEBI:9295, ZINC:ZINC000004098932

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1

InChIKey:
ADTULSGZUFJGNI-WSFKTYETSA-N

DeepSMILES:
COcccccc6O))))[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccccc6)OCO5

Functional groups:
COC, COC(C)=O, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccc3c(c2)OCO3)C2COC(c3ccccc3)C12

Scaffold Graph/Node level:
OC1OC(C2CCC3OCOC3C2)C2COC(C3CCCCC3)C12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)C2CCC(C3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.506

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Chemical structure download