Summary

IMPPAT Phytochemical identifier: IMPHY005052

Phytochemical name: Isomangiferin

Synonymous chemical names:
isomangiferin

External chemical identifiers:
CID:5318597, ChEBI:80840, ZINC:ZINC000033832006, SureChEMBL:SCHEMBL20597612, MolPort-020-005-868

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc1cc(O)c(cc1c2=O)O)O

InChI:
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1

InChIKey:
CDYBOKJASDEORM-HBVDJMOISA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occcO)ccc6c%10=O))))O))))))))O

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C(C3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.055

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Chemical structure download