Summary

IMPPAT Phytochemical identifier: IMPHY013661

Phytochemical name: Desoxyshikonin

Synonymous chemical names:
desoxyshikonin

External chemical identifiers:
CID:129711776

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Chemical structure information

SMILES:
CC(=CC[C@H](C1CC(=O)c2c(C1)c(O)ccc2O)O)C

InChI:
InChI=1S/C16H20O4/c1-9(2)3-4-12(17)10-7-11-13(18)5-6-14(19)16(11)15(20)8-10/h3,5-6,10,12,17-19H,4,7-8H2,1-2H3/t10?,12-/m1/s1

InChIKey:
XDIFJVFIEIJYNB-TVKKRMFBSA-N

DeepSMILES:
CC=CC[C@H]CCC=O)ccC6)cO)ccc6O))))))))))O))))C

Functional groups:
CC=C(C)C, CO, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2ccccc21

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Meromonoterpenoids

NP-Likeness score: 1.816

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Chemical structure download