Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001183

Phytochemical name: Nicotiflorin

Synonymous chemical names:
Kaempferol-3-O-rutinoside, kaempferol 3-o-rutinoside, kaempferol-3-1-rhamno-d-glucoside, nicotifloroside, kaempferol-3-o-beta-rutinoside, Kaempferol-3-rhamnoglucoside, Nicotiflorin, kaempferol-3-rutinoside, kaemferol-3-rutinoside, kaempferol-3-o-β-rutinoside, nicotiflorin, kaempferol and its 3-o-rutinoside, kaempferol-3-0-beta-d-rutinoside, kaempferol-3-o-rutinoside, Kaempferol-3-rutinoside, kaempferol-3-rhamnoglucoside (nicotiflorin), Kaempferol-3-O-beta-rutinoside

External chemical identifiers:
CID:CID_5318767, ChEMBL:CHEMBL498879, ChEBI:CHEBI:69657, ZINC:ZINC000004349478, FDASRS:4056D20K3H, SureChEMBL:SCHEMBL240355, MolPort-001-740-194

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

InChIKey:
RTATXGUCZHCSNG-QHWHWDPRSA-N

DeepSMILES:
Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS042303, MSBNK-RIKEN_ReSpect-PS042304, MSBNK-RIKEN_ReSpect-PS042305, MSBNK-RIKEN_ReSpect-PS042307, MSBNK-RIKEN_ReSpect-PS042312, MSBNK-RIKEN_ReSpect-PS042309, MSBNK-RIKEN_ReSpect-PS042310, MSBNK-RIKEN_ReSpect-PS042311, MSBNK-RIKEN_ReSpect-PS042302, MSBNK-RIKEN_ReSpect-PS042308, MSBNK-RIKEN_ReSpect-PS042301, MSBNK-RIKEN_ReSpect-PS042306, MSBNK-RIKEN_ReSpect-PM000322, MSBNK-RIKEN_ReSpect-PM000504, MSBNK-RIKEN-PR020056, MSBNK-RIKEN-PR040118, MSBNK-RIKEN-PR040120, MSBNK-RIKEN-PR040121, MSBNK-RIKEN-PR040119, MSBNK-RIKEN-PR040123, MSBNK-RIKEN-PR100244, MSBNK-RIKEN-PR100664, MSBNK-RIKEN-PR100665, MSBNK-RIKEN-PR040122

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

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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: 1.945

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Chemical structure download