Summary

IMPPAT Phytochemical identifier: IMPHY013959

Phytochemical name: Visnadine

Synonymous chemical names:
visnadin

External chemical identifiers:
CID:442151, ChEMBL:CHEMBL3989444, ChEBI:10001, ZINC:ZINC000000608130, FDASRS:0RL4V0K263, SureChEMBL:SCHEMBL309874

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Chemical structure information

SMILES:
CC[C@H](C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C

InChI:
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1

InChIKey:
GVBNSPFBYXGREE-CXWAGAITSA-N

DeepSMILES:
CC[C@H]C=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6))))))))))))))C

Functional groups:
CC(=O)OC, COC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Chromanes, Coumarins

NP Classifier Class: Chromones, Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.207

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Chemical structure download