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Chemical structure of Isobutylshikonin

GC60207

Isobutylshikonin

Also known as [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate

Isobutylshikonin is a kind of shikonin pigments from hairy root culture of Lithospermum canescens

ChemicalCAS52438-12-7MW358.39FormulaC20H22O6
CAS number
52438-12-7
Molecular weight
358.39
Formula
C20H22O6
Solubility
DMSO ： 10 mg/mL (27·90 mM; Need ultrasonic)
InChIKey
BVRYLTBIGIAADD-MRXNPFEDSA-N
Catalogue number
GC60207
Brand
GLPBIO
Computed properties PubChem CID 479500 · XLogP 4.6 · TPSA 101 Ų · H-bond donors 2
XLogP
4.6
TPSA
101 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
26

SMILES CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

Computed descriptors from PubChem (CID 479500), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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