Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000591

Phytochemical name: Cosmosiin

Synonymous chemical names:
apigenin 7-glucoside, apigenin-7-o-glucoside, apigetrin, 7-glucosides of apigenin, cosmosiin, apigenin-7-glucoside

External chemical identifiers:
CID:CID_5280704, ChEMBL:CHEMBL487017, ChEBI:CHEBI:16778, ZINC:ZINC000003983877, FDASRS:7OF2S66PCH, SureChEMBL:SCHEMBL146404, MolPort-001-742-226

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
KMOUJOKENFFTPU-QNDFHXLGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PM000418, MSBNK-RIKEN-PR310948, MSBNK-RIKEN-PR310947, MSBNK-RIKEN-PR309437, MSBNK-RIKEN-PR309273, MSBNK-RIKEN-PR306075, MSBNK-RIKEN-PR306063, MSBNK-RIKEN-PR306057, MSBNK-RIKEN-PR306034, MSBNK-RIKEN-PR306052, MSBNK-RIKEN-PR306046, MSBNK-RIKEN-PR306040, MSBNK-RIKEN-PR306069, MSBNK-RIKEN_ReSpect-PS041301, MSBNK-Univ_Toyama-TY000185, MSBNK-RIKEN_ReSpect-PS041303, MSBNK-RIKEN_ReSpect-PS041304, MSBNK-RIKEN_ReSpect-PS041305, MSBNK-RIKEN_ReSpect-PS041306, MSBNK-RIKEN_ReSpect-PS041307, MSBNK-RIKEN_ReSpect-PS041308, MSBNK-RIKEN_ReSpect-PS041309, MSBNK-RIKEN_ReSpect-PS041310, MSBNK-RIKEN_ReSpect-PS041311, MSBNK-RIKEN_ReSpect-PS041312, MSBNK-Univ_Toyama-TY000186, MSBNK-Univ_Toyama-TY000187, MSBNK-Univ_Toyama-TY000212, MSBNK-RIKEN-PR306028, MSBNK-RIKEN_ReSpect-PS041302, MSBNK-RIKEN-PR306022, MSBNK-RIKEN-PR100235, MSBNK-RIKEN-PR306010, MSBNK-RIKEN-PR306016, MSBNK-BS-BS003710, MSBNK-BS-BS003711, MSBNK-BS-BS003712, MSBNK-BS-BS003713, MSBNK-BS-BS003714, MSBNK-BS-BS003715, MSBNK-IPB_Halle-PN000066, MSBNK-IPB_Halle-PN000067, MSBNK-RIKEN-PR020031, MSBNK-RIKEN-PR040063, MSBNK-RIKEN-PR040064, MSBNK-RIKEN-PR040065, MSBNK-RIKEN-PR040066, MSBNK-RIKEN-PR040067, MSBNK-RIKEN-PR302393, MSBNK-RIKEN-PR302399, MSBNK-RIKEN-PR302388, MSBNK-RIKEN-PR302383, MSBNK-RIKEN-PR302378, MSBNK-RIKEN-PR302373, MSBNK-RIKEN-PR302367, MSBNK-RIKEN-PR302404, MSBNK-RIKEN-PR302356, MSBNK-RIKEN-PR302350, MSBNK-RIKEN-PR302344, MSBNK-RIKEN-PR100649, MSBNK-RIKEN-PR302362, MSBNK-RIKEN-PR040068

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: Flavones

NP-Likeness score: 1.934

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Chemical structure download