Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006815

Phytochemical name: Fortunellin

Synonymous chemical names:
fortunellin

External chemical identifiers:
CID:CID_5317385, ZINC:ZINC000085506235, SureChEMBL:SCHEMBL4649125

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Chemical structure information

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

InChI:
InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChIKey:
MLWDGPFGTFOLRJ-CUVHLRMHSA-N

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

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

Link to spectral information:
MSBNK-RIKEN-PR308787, MSBNK-RIKEN_ReSpect-PS084701, MSBNK-RIKEN-PR310480, MSBNK-RIKEN-PR309439, MSBNK-RIKEN-PR306429, MSBNK-RIKEN_ReSpect-PS084702, MSBNK-RIKEN-PR306423, MSBNK-RIKEN-PR306422, MSBNK-RIKEN-PR306417, MSBNK-RIKEN-PR306416, MSBNK-RIKEN-PR306428, MSBNK-RIKEN_ReSpect-PS084703, MSBNK-RIKEN-PR306411, MSBNK-RIKEN_ReSpect-PS084705, MSBNK-RIKEN_ReSpect-PS084706, MSBNK-RIKEN_ReSpect-PS084707, MSBNK-RIKEN_ReSpect-PS084708, MSBNK-Univ_Toyama-TY000230, MSBNK-RIKEN_ReSpect-PS084709, MSBNK-RIKEN_ReSpect-PS084710, MSBNK-RIKEN_ReSpect-PS084711, MSBNK-RIKEN_ReSpect-PS084712, MSBNK-Univ_Toyama-TY000134, MSBNK-Univ_Toyama-TY000135, MSBNK-Univ_Toyama-TY000229, MSBNK-RIKEN_ReSpect-PS084704, MSBNK-RIKEN-PR306406, MSBNK-RIKEN-PR302716, MSBNK-RIKEN-PR306400, MSBNK-RIKEN-PR100352, MSBNK-RIKEN-PR100799, MSBNK-RIKEN-PR302696, MSBNK-RIKEN-PR302701, MSBNK-RIKEN-PR302706, MSBNK-RIKEN-PR302711, MSBNK-RIKEN-PR302721, MSBNK-RIKEN-PR302726, MSBNK-RIKEN-PR302731, MSBNK-RIKEN-PR302736, MSBNK-RIKEN-PR302741, MSBNK-RIKEN-PR020026, MSBNK-RIKEN-PR302746, MSBNK-RIKEN-PR306365, MSBNK-RIKEN-PR306366, MSBNK-RIKEN-PR306371, MSBNK-RIKEN-PR306372, MSBNK-RIKEN-PR306377, MSBNK-RIKEN-PR306378, MSBNK-RIKEN-PR306383, MSBNK-RIKEN-PR306384, MSBNK-RIKEN-PR306389, MSBNK-RIKEN-PR306394, MSBNK-RIKEN-PR306399, MSBNK-RIKEN-PR302751, MSBNK-RIKEN-PR306405

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)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: 1.917

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Chemical structure download