Summary

IMPPAT Phytochemical identifier: IMPHY002012

Phytochemical name: Polystachin

Synonymous chemical names:
polystachin

External chemical identifiers:
CID:155365, ZINC:ZINC000014677104

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Chemical structure information

SMILES:
COc1cc2OC[C@H](c2c2c1c(=O)cc(o2)c1ccccc1)[C@H](C(OC(=O)C)(C)C)OC(=O)C

InChI:
InChI=1S/C26H26O8/c1-14(27)32-25(26(3,4)34-15(2)28)17-13-31-21-12-20(30-5)23-18(29)11-19(33-24(23)22(17)21)16-9-7-6-8-10-16/h6-12,17,25H,13H2,1-5H3/t17-,25-/m1/s1

InChIKey:
IOELSRBWPWTRTK-CRICUBBOSA-N

DeepSMILES:
COcccOC[C@H]c5cc9c=O)cco6)cccccc6))))))))))))[C@H]COC=O)C)))C)C))OC=O)C

Functional groups:
CC(=O)OC, COC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.374

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Chemical structure download