Summary

IMPPAT Phytochemical identifier: IMPHY014834

Phytochemical name: beta-Hydroxyisovalerylshikonin

Synonymous chemical names:
beta-hydroxyisovalerylshikonin, β-hydroxyisovalerylshikonin

External chemical identifiers:
CID:479502, ChEMBL:CHEMBL397309, ZINC:ZINC000002525131, SureChEMBL:SCHEMBL842120, MolPort-046-836-834

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Chemical structure information

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

InChI:
InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1

InChIKey:
MXANJRGHSFELEJ-MRXNPFEDSA-N

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

Functional groups:
CC(=O)OC, CC1=CC(=O)ccC1=O, CC=C(C)C, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=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: 2.188

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Chemical structure download