General
Preferred name
Beta-Acetoxyisovalerylshikonin
Synonyms
P&D ID
PD166523
CAS
69091-17-4
Tags
available
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
1
MedChem Express Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
10
Properties
(calculated by RDKit )
Molecular Weight
430.16
Hydrogen Bond Acceptors
8
Hydrogen Bond Donors
2
Rotatable Bonds
7
Ring Count
2
Aromatic Ring Count
1
cLogP
3.4
TPSA
127.2
Fraction CSP3
0.39
Chiral centers
1.0
Largest ring
6.0
QED
0.38
Structural alerts
1
quinone_A(370)
[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1
PAINS Family A
Related compounds
Custom attributes
(extracted from source data)
Source data
