Summary

IMPPAT Phytochemical identifier: IMPHY002031

Phytochemical name: Iristectorin A

Synonymous chemical names:
iristectorin a

External chemical identifiers:
CID:11968629, ChEMBL:CHEMBL511453, MolPort-046-509-007

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

InChIKey:
HFODKTZIQVSGJO-ZTATXHNCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccccc6)O))OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.924

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Chemical structure download