Summary

IMPPAT Phytochemical identifier: IMPHY014445

Phytochemical name: 5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone 2-acetate

Synonymous chemical names:
alkannin acetate

External chemical identifiers:
CID:56842722

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Chemical structure information

SMILES:
[O-]C(=O)CC1(CC(=O)c2c(C1=O)c(O)ccc2O)C(CC=C(C)C)O

InChI:
InChI=1S/C18H20O7/c1-9(2)3-6-13(22)18(8-14(23)24)7-12(21)15-10(19)4-5-11(20)16(15)17(18)25/h3-5,13,19-20,22H,6-8H2,1-2H3,(H,23,24)/p-1

InChIKey:
DXDKUSNRUQYNHG-UHFFFAOYSA-M

DeepSMILES:
[O-]C=O)CCCC=O)ccC6=O))cO)ccc6O)))))))))CCC=CC)C))))O

Functional groups:
CC(=O)[O-], CC=C(C)C, CO, 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: 1.316

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Chemical structure download