General Information of the Compound
Compound ID
CP0565528
Compound Name
(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
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Synonyms
(13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
(13as,14r)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol
571-70-0
AC1L6CHR
AC1Q57Z0
BDBM50213934
CHEMBL398325
CTK5A6391
Dibenzo(f,h)pyrrolo(1,2-b)isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-3,6,7-trimethoxy-, (13aS-cis)-
Dibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol,9,11,12,13,13a,14-hexahydro-3,6,7-trimethoxy-,
NCI60_000003
NSC-100055
NSC100055
Pergularinine
TYLOPHORININE
Tylophorinine
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Structure
Formula
C23H25NO4
Molecular Weight
379.456
Canonical SMILES
COc1ccc2c3[C@@H](O)[C@@H]4CCCN4Cc3c3cc(OC)c(OC)cc3c2c1
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InChI
InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1
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InChIKey
LAWAARLALKUFQQ-CVDCTZTESA-N
CAS
571-70-0
Physicochemical Property
logP
4.0302
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
51.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 264751
SID: 15449364
ChEMBL ID
CHEMBL398325
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04205, Transcription factor Jun
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 110 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000206 PANC-1
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 11 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Pergularinine )
Drug Name Pergularinine
Target(s)
c-Jun messenger RNA (c-Jun mRNA)
 Target Info 
Inhibitor
Polypeptide deformylase (PDF)
 Target Info 
Inhibitor