Summary

IMPPAT Phytochemical identifier: IMPHY004168

Phytochemical name: Jatamansin

Synonymous chemical names:
jatamansin

External chemical identifiers:
CID:668081, ChEMBL:CHEMBL457257, ZINC:ZINC000000028040, SureChEMBL:SCHEMBL12062120, MolPort-003-665-745

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)/C

InChI:
InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1

InChIKey:
RRHCDWLSHIIIIT-NVWZYQMFSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]CccOC6C)C)))cccc6oc=O)cc6))))))))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, 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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.611

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Chemical structure download