Natural Product: NPC475614

Natural Product ID:  NPC475614
Common Name:   Mimosamycin
IUPAC Name:   7-methoxy-1,2,6-trimethylisoquinoline-3,5,8-trione
Synonyms:   Mimosamycin
Molecular Formula:   C13H13NO4
Standard InCHIKey:  ZYWCMKYDEGVQCK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H13NO4/c1-6-11(16)8-5-9(15)14(3)7(2)10(8)12(17)13(6)18-4/h5H,1-4H3
Canonical SMILES:  COC1=C(C)C(=O)c2c(C1=O)c(C)n(c(=O)c2)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO33502 Haliclona sp. Species Chalinidae Eukaryota PMID[11575970]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2709 Organism Bacillus subtilis subsp. subtilis str. 168 Bacillus subtilis subsp. subtilis str. 168 IZ = 22 mm 11473426
NPT776 Organism Spodoptera littoralis Spodoptera littoralis Activity = 15 % 11473426
NPT3973 Individual Protein Endothelial PAS domain-containing protein 1 Homo sapiens EC50 > 100000 nM 17452481
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 17 mm PubChem BioAssay data set
NPT985 Organism Cladosporium cucumerinum Cladosporium cucumerinum IZ = 15 mm 24144848
NPT985 Organism Cladosporium cucumerinum Cladosporium cucumerinum IZ = 18 mm 24144848
NPT2 Others Unspecified IC50 = 10 ug/ml 8864236
NPT985 Organism Cladosporium cucumerinum Cladosporium cucumerinum IZ = 15 mm 26034885
NPT985 Organism Cladosporium cucumerinum Cladosporium cucumerinum IZ = 18 mm 22439674
NPT377 Cell Line OVCAR-3 Homo sapiens IC50 = 10 ug/ml 17850214

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC475614 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9036 High Similarity NPC2640
0.6966 Remote Similarity NPC28529
0.6835 Remote Similarity NPC139056
0.675 Remote Similarity NPC473494
0.6562 Remote Similarity NPC472136
0.6562 Remote Similarity NPC472161
0.6506 Remote Similarity NPC151728
0.6506 Remote Similarity NPC57463
0.6429 Remote Similarity NPC34622
0.6429 Remote Similarity NPC116231
0.6429 Remote Similarity NPC474400
0.6395 Remote Similarity NPC474619
0.6395 Remote Similarity NPC243272
0.6353 Remote Similarity NPC98897
0.6322 Remote Similarity NPC125578
0.6322 Remote Similarity NPC263382
0.6322 Remote Similarity NPC146376
0.6322 Remote Similarity NPC134385
0.6279 Remote Similarity NPC16119
0.625 Remote Similarity NPC94488
0.625 Remote Similarity NPC262673
0.622 Remote Similarity NPC320421
0.618 Remote Similarity NPC94743
0.618 Remote Similarity NPC291062
0.6154 Remote Similarity NPC264178
0.6122 Remote Similarity NPC296589
0.6095 Remote Similarity NPC472166
0.6095 Remote Similarity NPC472167
0.6055 Remote Similarity NPC9436
0.6042 Remote Similarity NPC312419
0.6 Remote Similarity NPC474805
0.5981 Remote Similarity NPC316730
0.5957 Remote Similarity NPC283087
0.5943 Remote Similarity NPC472162
0.593 Remote Similarity NPC143168
0.593 Remote Similarity NPC53109
0.5926 Remote Similarity NPC317796
0.5862 Remote Similarity NPC7029
0.5843 Remote Similarity NPC251429
0.5843 Remote Similarity NPC298249
0.581 Remote Similarity NPC313265
0.5789 Remote Similarity NPC473536
0.575 Remote Similarity NPC22329
0.575 Remote Similarity NPC315110
0.5748 Remote Similarity NPC179224
0.5747 Remote Similarity NPC477830
0.5743 Remote Similarity NPC476141
0.5732 Remote Similarity NPC129710
0.5728 Remote Similarity NPC81195
0.5714 Remote Similarity NPC200831
0.5714 Remote Similarity NPC299369
0.5714 Remote Similarity NPC224103
0.5702 Remote Similarity NPC21324
0.57 Remote Similarity NPC469884
0.5693 Remote Similarity NPC246412
0.5678 Remote Similarity NPC472164
0.5676 Remote Similarity NPC318544
0.5673 Remote Similarity NPC236322
0.5673 Remote Similarity NPC53240
0.5644 Remote Similarity NPC470177
0.5632 Remote Similarity NPC68044
0.5625 Remote Similarity NPC220191
0.5625 Remote Similarity NPC470073
0.5619 Remote Similarity NPC193396
0.5619 Remote Similarity NPC32944
0.5604 Remote Similarity NPC96272
0.56 Remote Similarity NPC471595
0.56 Remote Similarity NPC288281

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC475614 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6279 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6129 Remote Similarity NPD4756 Discovery
0.593 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5909 Remote Similarity NPD3704 Approved
0.5882 Remote Similarity NPD7299 Clinical (unspecified phase)
0.575 Remote Similarity NPD7196 Clinical (unspecified phase)
0.5745 Remote Similarity NPD1452 Discontinued
0.5714 Remote Similarity NPD5115 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8779 Phase 3

Structure

External Identifiers

PubChem CID   44566893
ChEMBL   CHEMBL509316
ZINC  

Physicochemical Properties

Molecular Weight:  247.08
ALogP:  -0.2141
MLogP:  2.34
XLogP:  -0.06
# Rotatable Bonds:  5
Polar Surface Area:  63.68
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  18

Download Data

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Similar NPs/Drugs