Summary

IMPPAT Phytochemical identifier: IMPHY014630

Phytochemical name: Shikonin acetate

Synonymous chemical names:
shikonin acetate

External chemical identifiers:
CID:129650338

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Chemical structure information

SMILES:
CC(=O)OC1(CC(=O)c2c(C1=O)c(O)ccc2O)[C@@H](CC=C(C)C)O

InChI:
InChI=1S/C18H20O7/c1-9(2)4-7-14(23)18(25-10(3)19)8-13(22)15-11(20)5-6-12(21)16(15)17(18)24/h4-6,14,20-21,23H,7-8H2,1-3H3/t14-,18?/m1/s1

InChIKey:
MNGVKFABFGGTBC-IKJXHCRLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.597

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Chemical structure download