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Compound Detail

CHEMBL109266

RHAPONTIN
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COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109266
Name RHAPONTIN
Phase Preclinical
Structure Type MOL
InChI Key GKAJCVFOJGXVIA-DXKBKAGUSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
0.46
ALogP
9
HBA
6
HBD
149.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O9
MW 420.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.76

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.47 7.47 34.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 34.0 nM 7.47 Antitumor activity against FR-positive human KB cells assessed as decrease in ce... 23177726

Literature References

PubMed DOI Target Context # Activities
29726680 10.1021/acs.jnatprod.7b00384 J774 3
34931827 10.1021/acs.jmedchem.1c01605 Unchecked 2
29402747 10.1016/j.bmcl.2018.01.063 Estrogen receptor 2
10714491 10.1016/s0960-894x(99)00702-7 Mus musculus 2
23177726 10.1016/j.bmc.2012.10.044 Mus musculus 1
32111435 10.1016/j.bmcl.2020.127049 Unchecked 1
29726680 10.1021/acs.jnatprod.7b00384 Unchecked 1
28712707 10.1016/j.bmcl.2017.07.016 Angiotensin-converting enzyme 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23177726 10.1016/j.bmc.2012.10.044 Serum 1
23177726 10.1016/j.bmc.2012.10.044 KB 1
23177726 10.1016/j.bmc.2012.10.044 M109 1
21314127 10.1021/jf104742n No relevant target 1
21314127 10.1021/jf104742n Phomopsis obscurans 1
21314127 10.1021/jf104742n Botrytis cinerea 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
7714535 10.1021/np50114a010 Unchecked 1
- 10.1021/np50076a034 Biomphalaria glabrata 1

Data from ChEMBL 36 via Core Engine