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Compound Detail

CHEMBL492472

SCUTELLARIC ACID
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1

Basic Information

ChEMBL ID CHEMBL492472
Name SCUTELLARIC ACID
Phase Preclinical
Structure Type MOL
InChI Key PGOYMURMZNDHNS-JZLUYQONSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
6.21
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H48O4
MW 472.71
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.22

Literature References

PubMed DOI Target Context # Activities
18798681 10.1021/np800298w Tyrosine-protein phosphatase non-receptor type 1 1
19555121 10.1021/np900068t Vero 1
19555121 10.1021/np900068t ADMET 1
19555121 10.1021/np900068t HepG2 1
19555121 10.1021/np900068t SK-MEL 1
19555121 10.1021/np900068t KB 1
19555121 10.1021/np900068t BT-549 1
19555121 10.1021/np900068t SK-OV-3 1
19555121 10.1021/np900068t SW1353 1
19555121 10.1021/np900068t Transcription factor Sp1 1

Data from ChEMBL 36 via Core Engine