Summary

IMPPAT Phytochemical identifier: IMPHY005742

Phytochemical name: Cnidioside A

Synonymous chemical names:
cnidioside a

External chemical identifiers:
CID:21592256, ZINC:ZINC000031158287, SureChEMBL:SCHEMBL15397923, MolPort-001-741-095

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h3-6,12,14-18,21-23H,1-2,7H2,(H,19,20)/t12-,14-,15+,16-,17-/m1/s1

InChIKey:
OHMWGMHIZWOKHV-USACIQFYSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccc5cc9CCC=O)O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2ccc(OC3CCCCO3)cc2o1

Scaffold Graph/Node level:
C1CCC(OC2CCC3CCOC3C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCC3C2)CC1

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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: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.765

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Chemical structure download