Summary

IMPPAT Phytochemical identifier: IMPHY009220

Phytochemical name: 2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-

Synonymous chemical names:
psilotin

External chemical identifiers:
CID:6452048, ZINC:ZINC000033833416

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H20O8/c18-8-12-14(20)15(21)16(22)17(25-12)23-10-6-4-9(5-7-10)11-2-1-3-13(19)24-11/h1,3-7,11-12,14-18,20-22H,2,8H2/t11-,12+,14+,15-,16+,17+/m0/s1

InChIKey:
NHQCBCFHSBCPOB-HJIDVSFMSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=CC=O)O6)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, O=C1C=CCCO1, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(c2ccc(OC3CCCCO3)cc2)O1

Scaffold Graph/Node level:
OC1CCCC(C2CCC(OC3CCCCO3)CC2)O1

Scaffold Graph level:
CC1CCCC(C2CCC(CC3CCCCC3)CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.344

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Chemical structure download