Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001715

Phytochemical name: Myricitrin

Synonymous chemical names:
myricitrin, myricitroside

External chemical identifiers:
CID:CID_5281673, ChEMBL:CHEMBL522983, ChEBI:CHEBI:70082, ZINC:ZINC000004098556, FDASRS:5Z0ZO61WPJ, SureChEMBL:SCHEMBL226022, MolPort-001-740-436

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1

InChIKey:
DCYOADKBABEMIQ-OWMUPTOHSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))cccO)ccc6)O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS042702, MSBNK-RIKEN_ReSpect-PS042703, MSBNK-RIKEN_ReSpect-PS042704, MSBNK-RIKEN_ReSpect-PS042705, MSBNK-RIKEN_ReSpect-PS042707, MSBNK-RIKEN_ReSpect-PS042708, MSBNK-RIKEN_ReSpect-PS042709, MSBNK-RIKEN_ReSpect-PS042710, MSBNK-RIKEN_ReSpect-PS042711, MSBNK-RIKEN_ReSpect-PS042712, MSBNK-RIKEN_ReSpect-PS092902, MSBNK-RIKEN_ReSpect-PS092903, MSBNK-RIKEN_ReSpect-PS092904, MSBNK-RIKEN_ReSpect-PS092907, MSBNK-RIKEN_ReSpect-PS092908, MSBNK-RIKEN_ReSpect-PS092909, MSBNK-RIKEN_ReSpect-PS092910, MSBNK-RIKEN_ReSpect-PS092911, MSBNK-RIKEN_ReSpect-PS092912, MSBNK-RIKEN_ReSpect-PS092901, MSBNK-RIKEN-PR101027, MSBNK-RIKEN_ReSpect-PS042701, MSBNK-RIKEN-PR100670, MSBNK-Fiocruz-FIO00195, MSBNK-Fiocruz-FIO00196, MSBNK-Fiocruz-FIO00197, MSBNK-Fiocruz-FIO00198, MSBNK-Fiocruz-FIO00199, MSBNK-Fiocruz-FIO00200, MSBNK-Fiocruz-FIO00201, MSBNK-RIKEN-PR100973, MSBNK-Fiocruz-FIO00203, MSBNK-Fiocruz-FIO00202, MSBNK-RIKEN-PR020068, MSBNK-RIKEN-PR040142, MSBNK-RIKEN-PR040143, MSBNK-RIKEN-PR040144, MSBNK-RIKEN-PR040145, MSBNK-RIKEN-PR040146, MSBNK-RIKEN-PR040147, MSBNK-RIKEN-PR040148, MSBNK-RIKEN-PR100248, MSBNK-Fiocruz-FIO00204

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: Flavonols

NP-Likeness score: 2.192

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Chemical structure download