Summary

IMPPAT Phytochemical identifier: IMPHY002464

Phytochemical name: Pedicularioside I

Synonymous chemical names:
pedicularioside i

External chemical identifiers:
CID:101632067, ZINC:ZINC000255261058

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Chemical structure information

SMILES:
COc1cc(CCO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)ccc1O

InChI:
InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-20(38)23(13-18)48-3)53-24(32(33)54-34-29(44)27(42)21(39)14-51-34)15-50-25(40)9-6-17-4-7-19(37)22(12-17)47-2/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

InChIKey:
QKSDWGRVKWJPQJ-DQTDZZOCSA-N

DeepSMILES:
COcccCCO[C@@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1OC(OCCc2ccccc2)CC(OC2CCCCO2)C1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1OC(OCCC2CCCCC2)CC(OC2CCCCO2)C1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.448

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Chemical structure download