Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006778

Phytochemical name: Poncirin

Synonymous chemical names:
Poncirin, poncirin

External chemical identifiers:
CID:CID_442456, ChEMBL:CHEMBL451050, ChEBI:CHEBI:66773, ZINC:ZINC000008234320, FDASRS:8MUY4P95B4, SureChEMBL:SCHEMBL123069, MolPort-003-939-146

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)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/C28H34O14/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/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChIKey:
NLAWPKPYBMEWIR-SKYQDXIQSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)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, cOC, cC(=O)C, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS086507, MSBNK-RIKEN_ReSpect-PS086512, MSBNK-RIKEN_ReSpect-PS086511, MSBNK-RIKEN_ReSpect-PS086510, MSBNK-RIKEN_ReSpect-PS086509, MSBNK-RIKEN_ReSpect-PS086508, MSBNK-RIKEN_ReSpect-PS086505, MSBNK-RIKEN_ReSpect-PS086506, MSBNK-RIKEN_ReSpect-PS086503, MSBNK-RIKEN_ReSpect-PS086502, MSBNK-RIKEN_ReSpect-PS086501, MSBNK-RIKEN-PR100812, MSBNK-RIKEN-PR100811, MSBNK-RIKEN-PR100363, MSBNK-RIKEN-PR020051, MSBNK-RIKEN_ReSpect-PS086504

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21

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: Flavanones

NP-Likeness score: 2.087

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Chemical structure download