Summary

IMPPAT Phytochemical identifier: IMPHY012944

Phytochemical name: Leptosin

Synonymous chemical names:
leptosin

External chemical identifiers:
CID:6446647, ChEMBL:CHEMBL3797767, ZINC:ZINC000033956907

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2OC)O/C(=Cc2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-/t15-,17-,18+,19-,22-/m1/s1

InChIKey:
NXOKVARAWXQHGX-JPNDPKSOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC)))O/C=Ccccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C1OccC1=O, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 1.466

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Chemical structure download