Summary

IMPPAT Phytochemical identifier: IMPHY004453

Phytochemical name: Shikonofuran C

Synonymous chemical names:
shikonofuran c

External chemical identifiers:
CID:5321288, ChEMBL:CHEMBL1946217

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Chemical structure information

SMILES:
CC(CC(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C

InChI:
InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3

InChIKey:
RQSVDMLEQSPRMK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCccocc5)cccO)ccc6O)))))))))))CC=CC)C))))))))C

Functional groups:
CC=C(C)C, COC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccco2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCO2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.84

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Chemical structure download