General
Preferred name
Marrubiin
Synonyms
P&D ID
PD011859
CAS
465-92-9
Tags
natural product
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
3
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
20
Properties
(calculated by RDKit )
Molecular Weight
332.2
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
1
Rotatable Bonds
3
Ring Count
4
Aromatic Ring Count
1
cLogP
3.72
TPSA
59.67
Fraction CSP3
0.75
Chiral centers
6.0
Largest ring
6.0
QED
0.86
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
