Natural Product: NPC106547

Natural Product ID:  NPC106547
Common Name:   2,5-Dimethoxy-P-Benzoquinone
IUPAC Name:   2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
Synonyms:  
Molecular Formula:   C8H8O4
Standard InCHIKey:  RMMPZDDLWLALLJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
Canonical SMILES:  COC1=CC(=O)C(=CC1=O)OC
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
NPO12734 Plumeria rubra Species Apocynaceae Eukaryota bark Indonesia PMID[1965200]
NPO17746 Tripterygii radix NA NA NA TCMSP*
NPO12028 Acori tataninowii rhizoma NA NA NA TCMSP*
NPO29637 Phragmitis rhizoma NA NA NA TCMSP*
NPO102 Fritillariae thunbrgii bulbus NA NA NA TCMSP*
NPO25430 Xanthoceras sorbifolium Species Sapindaceae Eukaryota TCMID*
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT453 Cell Line HT-1080 Homo sapiens ED50 = 3.4 ug/ml 1965200
NPT2 Others Unspecified ED50 = 2.7 ug/ml 1965200
NPT2 Others Unspecified ED50 = 5.2 ug/ml 1965200
NPT2 Others Unspecified ED50 = 1.3 ug/ml 1965200
NPT2 Others Unspecified ED50 = 1.4 ug/ml 1965200
NPT91 Cell Line KB Homo sapiens ED50 = 3.8 ug/ml 1965200
NPT168 Cell Line P388 Mus musculus ED50 = 2.5 ug/ml 1965200
NPT489 Organism Coptotermes formosanus Coptotermes formosanus Activity = 0.107 ug 18461966

  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 NPC106547 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
0.9762 High Similarity NPC110396
0.8723 High Similarity NPC22329
0.8511 High Similarity NPC220191
0.8 Intermediate Similarity NPC474805
0.7843 Intermediate Similarity NPC129710
0.7843 Intermediate Similarity NPC317796
0.766 Intermediate Similarity NPC158853
0.7647 Intermediate Similarity NPC168521
0.7593 Intermediate Similarity NPC139056
0.7407 Intermediate Similarity NPC299369
0.7407 Intermediate Similarity NPC224103
0.7407 Intermediate Similarity NPC200831
0.7143 Intermediate Similarity NPC473494
0.7115 Intermediate Similarity NPC137396
0.6957 Remote Similarity NPC111474
0.6905 Remote Similarity NPC304788
0.678 Remote Similarity NPC151728
0.678 Remote Similarity NPC57463
0.6735 Remote Similarity NPC75134
0.6667 Remote Similarity NPC116366
0.6667 Remote Similarity NPC474400
0.6667 Remote Similarity NPC34622
0.6613 Remote Similarity NPC251429
0.6613 Remote Similarity NPC474619
0.6613 Remote Similarity NPC298249
0.6613 Remote Similarity NPC243272
0.6596 Remote Similarity NPC2741
0.6557 Remote Similarity NPC98897
0.6545 Remote Similarity NPC135537
0.6508 Remote Similarity NPC134385
0.6508 Remote Similarity NPC263382
0.6508 Remote Similarity NPC125578
0.6508 Remote Similarity NPC146376
0.6452 Remote Similarity NPC16119
0.6415 Remote Similarity NPC107703
0.6406 Remote Similarity NPC94488
0.6406 Remote Similarity NPC262673
0.64 Remote Similarity NPC477686
0.6379 Remote Similarity NPC320421
0.6364 Remote Similarity NPC12889
0.6316 Remote Similarity NPC150717
0.6308 Remote Similarity NPC94743
0.6308 Remote Similarity NPC291062
0.6275 Remote Similarity NPC166788
0.6275 Remote Similarity NPC191337
0.6222 Remote Similarity NPC269641
0.6212 Remote Similarity NPC474539
0.6207 Remote Similarity NPC474825
0.6182 Remote Similarity NPC46565
0.6182 Remote Similarity NPC229046
0.614 Remote Similarity NPC25038
0.6136 Remote Similarity NPC266979
0.6042 Remote Similarity NPC217923
0.6034 Remote Similarity NPC221763
0.6029 Remote Similarity NPC147438
0.6029 Remote Similarity NPC264178
0.6 Remote Similarity NPC134593
0.5968 Remote Similarity NPC474774
0.5968 Remote Similarity NPC143168
0.5968 Remote Similarity NPC53109
0.5926 Remote Similarity NPC313553
0.5918 Remote Similarity NPC113082
0.5893 Remote Similarity NPC191643
0.5873 Remote Similarity NPC7029
0.587 Remote Similarity NPC72258
0.5862 Remote Similarity NPC297280
0.5857 Remote Similarity NPC26504
0.5833 Remote Similarity NPC226511
0.5818 Remote Similarity NPC15325
0.5818 Remote Similarity NPC118788
0.5818 Remote Similarity NPC275316
0.5818 Remote Similarity NPC228776
0.5806 Remote Similarity NPC68044
0.58 Remote Similarity NPC7754
0.58 Remote Similarity NPC270170
0.5781 Remote Similarity NPC101670
0.5775 Remote Similarity NPC473536
0.5769 Remote Similarity NPC471753
0.5769 Remote Similarity NPC25771
0.5745 Remote Similarity NPC75204
0.5741 Remote Similarity NPC324812
0.5738 Remote Similarity NPC203233
0.5738 Remote Similarity NPC86789
0.5735 Remote Similarity NPC66365
0.5714 Remote Similarity NPC33761
0.5714 Remote Similarity NPC200147
0.5714 Remote Similarity NPC477830
0.5692 Remote Similarity NPC475675
0.5692 Remote Similarity NPC475555
0.566 Remote Similarity NPC474362
0.566 Remote Similarity NPC474202
0.5645 Remote Similarity NPC309408
0.5645 Remote Similarity NPC79756
0.5636 Remote Similarity NPC477778
0.5636 Remote Similarity NPC234084
0.5625 Remote Similarity NPC279300
0.5625 Remote Similarity NPC475618
0.5625 Remote Similarity NPC8416
0.5625 Remote Similarity NPC254764
0.5606 Remote Similarity NPC122627
0.56 Remote Similarity NPC323278
0.56 Remote Similarity NPC101147
0.56 Remote Similarity NPC18205
0.56 Remote Similarity NPC123357
0.56 Remote Similarity NPC12319

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC106547 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
0.8182 Intermediate Similarity NPD9297 Discontinued
0.8182 Intermediate Similarity NPD9091 Suspended
0.766 Intermediate Similarity NPD9090 Phase 3
0.7407 Intermediate Similarity NPD8779 Phase 3
0.6452 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6111 Remote Similarity NPD3169 Phase 2
0.5968 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5938 Remote Similarity NPD3704 Approved
0.5932 Remote Similarity NPD9287 Clinical (unspecified phase)
0.5775 Remote Similarity NPD4756 Discovery
0.5763 Remote Similarity NPD9286 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   101405
ChEMBL   CHEMBL465063
ZINC  

Physicochemical Properties

Molecular Weight:  168.04
ALogP:  -0.8026
MLogP:  1.9
XLogP:  0.252
# Rotatable Bonds:  4
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  12

Download Data

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