Summary

IMPPAT Phytochemical identifier: IMPHY005362

Phytochemical name: Pteroside D

Synonymous chemical names:
pteroside d

External chemical identifiers:
CID:169738, ChEMBL:CHEMBL4097388, ChEBI:176018, ZINC:ZINC000006070296, MolPort-035-706-193

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)C([C@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1

InChIKey:
TUGWHBZURNWRDG-LNZAMEHWSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)C[C@H]5O))C)C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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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: 2.363

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Chemical structure download