Summary

IMPPAT Phytochemical identifier: IMPHY009629

Phytochemical name: Aristoloside

Synonymous chemical names:
aristololide

External chemical identifiers:
CID:128576, ZINC:ZINC000139897358

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)c2c4OCOc4cc(c2c(c3)[N+](=O)[O-])C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H21NO13/c1-33-13-3-8(36-23-20(28)19(27)18(26)15(6-25)37-23)2-10-9(13)4-12(24(31)32)16-11(22(29)30)5-14-21(17(10)16)35-7-34-14/h2-5,15,18-20,23,25-28H,6-7H2,1H3,(H,29,30)/t15-,18-,19+,20-,23-/m1/s1

InChIKey:
GMKHAVDYTAXBIY-BSTKLLGTSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccOC))ccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c1cOCO1, cC(=O)O, cOC, cO[C@@H](C)OC, c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2ccc3ccc4c(c3c2cc1OC1CCCCO1)OCO4

Scaffold Graph/Node level:
C1CCC(OC2CCC3CCC4CCC5OCOC5C4C3C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3CCC4CCC5CCCC5C4C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.448

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Chemical structure download