PLICAMYCIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01DC02
UNII NIJ123W41V

Structure

InChI Key XDKMHMINQXATOR-RCFLUEAHSA-N
Smiles CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
InChI
InChI=1S/C52H76O24/c1-18-30(72-35-15-31(43(59)21(4)68-35)73-33-13-28(54)42(58)20(3)67-33)12-26-10-25-11-27(49(66-9)47(63)41(57)19(2)53)50(46(62)39(25)45(61)38(26)40(18)56)75-36-16-32(44(60)22(5)69-36)74-34-14-29(55)48(23(6)70-34)76-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-29,31-37,41-44,48-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,29-,31-,32-,33-,34-,35+,36+,37-,41+,42-,43-,44-,48+,49+,50+,51-,52+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H76O24
Molecular Weight 1085.16
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Bioactivity

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
15800 - - - -
Assay Description Organism Bioactivity Reference
Cytotoxicity against mouse P388 cells Mus musculus 100.0 nM
Cytotoxicity against human A549 cells Homo sapiens 200.0 nM
Cytotoxicity against human HT29 cells Homo sapiens 300.0 nM
Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay Homo sapiens 33.0 nM
Antiproliferative activity against mouse P388 cells after 48 hrs by MTT assay Mus musculus 111.0 nM
Cytotoxicity against mouse P388 cells after 72 hrs Mus musculus 0.06 ug.mL-1
Cytotoxicity against mouse P388 cells after 3 days by MTT assay Mus musculus 60.0 nM
Cytotoxicity against human HT29 cells after 6 days by MTT assay Homo sapiens 80.0 nM
HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells Plasmodium berghei 833.0 nM
HARVARD: Inhibition of blood stage Plasmodium falciparum 3D7 infection Plasmodium falciparum 15.0 nM
HARVARD: Inhibition of blood stage Plasmodium falciparum Dd2 infection Plasmodium falciparum 12.5 nM
Cytotoxicity against human A549 cells by MTT assay Homo sapiens 60.0 nM
Cytotoxicity against human HT-29 cells by MTT assay Homo sapiens 70.0 nM
Cytotoxicity against mouse P388 cells by MTT assay Mus musculus 50.0 nM
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis Rattus norvegicus 320.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1237054
FDA SRS NIJ123W41V
PubChem 163659
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