Summary

IMPPAT Phytochemical identifier: IMPHY008965

Phytochemical name: Pteroside M

Synonymous chemical names:
pteroside m

External chemical identifiers:
CID:102090488, ZINC:ZINC000095914610

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2c(C)c(O)c3c(c2C)C(=O)[C@@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H28O8/c1-8-6-12-14(15(8)22)9(2)11(10(3)16(12)23)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h8,13,17-21,23-26H,4-7H2,1-3H3/t8-,13-,17-,18+,19-,20-/m1/s1

InChIKey:
TZNGMDRFTMPTMK-TUEQGGBMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCccC)cO)ccc6C))C=O)[C@@H]C5)C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ccc(CCOC3CCCCO3)cc21

Scaffold Graph/Node level:
OC1CCC2CCC(CCOC3CCCCO3)CC12

Scaffold Graph level:
CC1CCC2CCC(CCCC3CCCCC3)CC12

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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: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Illudalane sesquiterpenoids

NP-Likeness score: 2.382

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Chemical structure download