Natural Product: NPC228435

Natural Product ID:  NPC228435
Common Name:   Isophthalic Acid
IUPAC Name:   benzene-1,3-dicarboxylate;hydron
Synonyms:   Isophthalic Acid
Molecular Formula:   C8H6O4
Standard InCHIKey:  QQVIHTHCMHWDBS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Canonical SMILES:  OC(=O)c1cccc(c1)C(=O)O
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
NPO24113 Potentillae discoloris herba NA NA NA TCMSP*
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 15848.9 nM PubChem BioAssay data set
NPT32 Organism Mus musculus Mus musculus IC50 = 100 nM 22047800
NPT32 Organism Mus musculus Mus musculus Ratio IC50 = 2 22047800
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency 3548.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 194.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 62649.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10962.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43982.2 nM PubChem BioAssay data set

  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 NPC228435 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
0.9175 High Similarity NPC284477
0.913 High Similarity NPC62765
0.9053 High Similarity NPC61944
0.8776 High Similarity NPC217621
0.8763 High Similarity NPC253423
0.8696 High Similarity NPC318107
0.8687 High Similarity NPC282895
0.8673 High Similarity NPC229242
0.86 High Similarity NPC304873
0.86 High Similarity NPC25458
0.8515 High Similarity NPC255676
0.8462 Intermediate Similarity NPC318327
0.8454 Intermediate Similarity NPC261181
0.835 Intermediate Similarity NPC105899
0.8349 Intermediate Similarity NPC158157
0.8333 Intermediate Similarity NPC306740
0.8269 Intermediate Similarity NPC184658
0.8247 Intermediate Similarity NPC110704
0.8224 Intermediate Similarity NPC66208
0.819 Intermediate Similarity NPC249811
0.819 Intermediate Similarity NPC29883
0.8182 Intermediate Similarity NPC130398
0.8165 Intermediate Similarity NPC476357
0.8155 Intermediate Similarity NPC291426
0.8125 Intermediate Similarity NPC329064
0.8113 Intermediate Similarity NPC85493
0.8077 Intermediate Similarity NPC324786
0.8073 Intermediate Similarity NPC211421
0.8039 Intermediate Similarity NPC203925
0.8036 Intermediate Similarity NPC273282
0.8036 Intermediate Similarity NPC474890
0.8036 Intermediate Similarity NPC161943
0.802 Intermediate Similarity NPC249912
0.802 Intermediate Similarity NPC92754
0.802 Intermediate Similarity NPC276775
0.8018 Intermediate Similarity NPC83718
0.8 Intermediate Similarity NPC186933
0.7981 Intermediate Similarity NPC329556
0.7979 Intermediate Similarity NPC285773
0.7963 Intermediate Similarity NPC260818
0.7963 Intermediate Similarity NPC167504
0.7941 Intermediate Similarity NPC225060
0.7941 Intermediate Similarity NPC35448
0.7941 Intermediate Similarity NPC78701
0.7925 Intermediate Similarity NPC187913
0.7913 Intermediate Similarity NPC167323
0.7913 Intermediate Similarity NPC269923
0.7905 Intermediate Similarity NPC249067
0.789 Intermediate Similarity NPC321852
0.7864 Intermediate Similarity NPC118343
0.7864 Intermediate Similarity NPC325497
0.7864 Intermediate Similarity NPC146351
0.7845 Intermediate Similarity NPC223351
0.7835 Intermediate Similarity NPC322387
0.781 Intermediate Similarity NPC301943
0.781 Intermediate Similarity NPC474365
0.7798 Intermediate Similarity NPC474057
0.7798 Intermediate Similarity NPC210089
0.7798 Intermediate Similarity NPC476003
0.7788 Intermediate Similarity NPC70624
0.7788 Intermediate Similarity NPC42211
0.7778 Intermediate Similarity NPC85511
0.7778 Intermediate Similarity NPC100551
0.7778 Intermediate Similarity NPC228739
0.7767 Intermediate Similarity NPC160548
0.7767 Intermediate Similarity NPC210529
0.7767 Intermediate Similarity NPC175852
0.7748 Intermediate Similarity NPC242136
0.7748 Intermediate Similarity NPC196673
0.7748 Intermediate Similarity NPC153053
0.7736 Intermediate Similarity NPC31786
0.7731 Intermediate Similarity NPC473751
0.7727 Intermediate Similarity NPC158282
0.7727 Intermediate Similarity NPC474314
0.7727 Intermediate Similarity NPC79496
0.7714 Intermediate Similarity NPC188895
0.7714 Intermediate Similarity NPC45613
0.7708 Intermediate Similarity NPC44546
0.7706 Intermediate Similarity NPC95172
0.7706 Intermediate Similarity NPC216122
0.7699 Intermediate Similarity NPC131192
0.7692 Intermediate Similarity NPC67300
0.7692 Intermediate Similarity NPC475192
0.7685 Intermediate Similarity NPC226699
0.7664 Intermediate Similarity NPC269457
0.766 Intermediate Similarity NPC127343
0.7652 Intermediate Similarity NPC472708
0.7647 Intermediate Similarity NPC172925
0.7642 Intermediate Similarity NPC60679
0.7642 Intermediate Similarity NPC89886
0.7627 Intermediate Similarity NPC174991
0.7619 Intermediate Similarity NPC52472
0.7615 Intermediate Similarity NPC469636
0.7604 Intermediate Similarity NPC44830
0.76 Intermediate Similarity NPC274455
0.76 Intermediate Similarity NPC70940
0.76 Intermediate Similarity NPC86670
0.7593 Intermediate Similarity NPC119271
0.7593 Intermediate Similarity NPC317592
0.7593 Intermediate Similarity NPC6984
0.7589 Intermediate Similarity NPC474363
0.7589 Intermediate Similarity NPC471721
0.7589 Intermediate Similarity NPC98543
0.7589 Intermediate Similarity NPC223004
0.7589 Intermediate Similarity NPC237366
0.757 Intermediate Similarity NPC329282
0.757 Intermediate Similarity NPC114594
0.7565 Intermediate Similarity NPC241089
0.7565 Intermediate Similarity NPC94298
0.7565 Intermediate Similarity NPC27633
0.7563 Intermediate Similarity NPC184219
0.7547 Intermediate Similarity NPC320891
0.7524 Intermediate Similarity NPC245561
0.7523 Intermediate Similarity NPC211439
0.7523 Intermediate Similarity NPC34715
0.7523 Intermediate Similarity NPC141523
0.7523 Intermediate Similarity NPC56493
0.7522 Intermediate Similarity NPC274839
0.7522 Intermediate Similarity NPC81808
0.7521 Intermediate Similarity NPC121104
0.75 Intermediate Similarity NPC272524
0.75 Intermediate Similarity NPC219913
0.75 Intermediate Similarity NPC209632
0.75 Intermediate Similarity NPC13495
0.75 Intermediate Similarity NPC172483
0.75 Intermediate Similarity NPC156021
0.75 Intermediate Similarity NPC156654
0.75 Intermediate Similarity NPC61779
0.7478 Intermediate Similarity NPC160199
0.7478 Intermediate Similarity NPC228318
0.7477 Intermediate Similarity NPC470202
0.7477 Intermediate Similarity NPC160382
0.7477 Intermediate Similarity NPC13426
0.7477 Intermediate Similarity NPC274443
0.7459 Intermediate Similarity NPC473744
0.7455 Intermediate Similarity NPC10251
0.7455 Intermediate Similarity NPC83628
0.7455 Intermediate Similarity NPC17417
0.7455 Intermediate Similarity NPC265407
0.7455 Intermediate Similarity NPC474364
0.7455 Intermediate Similarity NPC17525
0.7455 Intermediate Similarity NPC224584
0.7449 Intermediate Similarity NPC95965
0.7431 Intermediate Similarity NPC37914
0.7431 Intermediate Similarity NPC30594
0.7431 Intermediate Similarity NPC37622
0.7429 Intermediate Similarity NPC179411
0.7423 Intermediate Similarity NPC288903
0.7411 Intermediate Similarity NPC212718
0.7411 Intermediate Similarity NPC270699
0.7411 Intermediate Similarity NPC114682
0.7411 Intermediate Similarity NPC82899
0.7404 Intermediate Similarity NPC246679
0.7395 Intermediate Similarity NPC297193
0.7395 Intermediate Similarity NPC472703
0.7395 Intermediate Similarity NPC68167
0.7391 Intermediate Similarity NPC312800
0.7391 Intermediate Similarity NPC128825
0.7387 Intermediate Similarity NPC93084
0.7387 Intermediate Similarity NPC174099
0.7387 Intermediate Similarity NPC214067
0.7387 Intermediate Similarity NPC251854
0.7387 Intermediate Similarity NPC196246
0.7383 Intermediate Similarity NPC244427
0.7383 Intermediate Similarity NPC222390
0.7377 Intermediate Similarity NPC115797
0.7377 Intermediate Similarity NPC51448
0.7373 Intermediate Similarity NPC165197
0.7364 Intermediate Similarity NPC156648
0.7364 Intermediate Similarity NPC303264
0.735 Intermediate Similarity NPC204784
0.735 Intermediate Similarity NPC473767
0.7345 Intermediate Similarity NPC17693
0.7345 Intermediate Similarity NPC93287
0.7339 Intermediate Similarity NPC163734
0.7339 Intermediate Similarity NPC134120
0.7339 Intermediate Similarity NPC303141
0.7339 Intermediate Similarity NPC243677
0.7333 Intermediate Similarity NPC289201
0.7333 Intermediate Similarity NPC472704
0.7328 Intermediate Similarity NPC174087
0.7328 Intermediate Similarity NPC240664
0.7327 Intermediate Similarity NPC173443
0.7321 Intermediate Similarity NPC1082
0.7321 Intermediate Similarity NPC116842
0.7321 Intermediate Similarity NPC305912
0.7321 Intermediate Similarity NPC95126
0.7321 Intermediate Similarity NPC475002
0.7317 Intermediate Similarity NPC2401
0.7317 Intermediate Similarity NPC229894
0.7317 Intermediate Similarity NPC193203
0.7312 Intermediate Similarity NPC32203
0.7312 Intermediate Similarity NPC206800
0.7311 Intermediate Similarity NPC303737
0.7311 Intermediate Similarity NPC25168
0.7308 Intermediate Similarity NPC32977
0.7308 Intermediate Similarity NPC81010
0.7304 Intermediate Similarity NPC322197
0.73 Intermediate Similarity NPC194326
0.7297 Intermediate Similarity NPC99846

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC228435 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
0.913 High Similarity NPD9258 Approved
0.913 High Similarity NPD9256 Approved
0.8696 High Similarity NPD9257 Approved
0.8696 High Similarity NPD9259 Approved
0.8641 High Similarity NPD6831 Clinical (unspecified phase)
0.8454 Intermediate Similarity NPD1202 Approved
0.819 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD9260 Approved
0.8 Intermediate Similarity NPD5951 Approved
0.7981 Intermediate Similarity NPD1930 Approved
0.7981 Intermediate Similarity NPD1929 Approved
0.7981 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7979 Intermediate Similarity NPD9491 Approved
0.7905 Intermediate Similarity NPD1237 Approved
0.7864 Intermediate Similarity NPD1238 Approved
0.785 Intermediate Similarity NPD9263 Approved
0.785 Intermediate Similarity NPD9267 Approved
0.785 Intermediate Similarity NPD9264 Approved
0.7778 Intermediate Similarity NPD74 Approved
0.7778 Intermediate Similarity NPD9266 Approved
0.7767 Intermediate Similarity NPD9495 Approved
0.7742 Intermediate Similarity NPD9490 Approved
0.7736 Intermediate Similarity NPD164 Approved
0.7727 Intermediate Similarity NPD9508 Approved
0.7677 Intermediate Similarity NPD800 Approved
0.7658 Intermediate Similarity NPD5277 Phase 2
0.7647 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD1090 Approved
0.76 Intermediate Similarity NPD1086 Approved
0.76 Intermediate Similarity NPD1089 Approved
0.7586 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7579 Intermediate Similarity NPD226 Approved
0.7565 Intermediate Similarity NPD9545 Approved
0.7525 Intermediate Similarity NPD1239 Approved
0.7524 Intermediate Similarity NPD2066 Phase 3
0.7522 Intermediate Similarity NPD9281 Approved
0.7479 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.7477 Intermediate Similarity NPD9261 Approved
0.7455 Intermediate Similarity NPD2182 Approved
0.7451 Intermediate Similarity NPD1088 Approved
0.7438 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD9493 Approved
0.7383 Intermediate Similarity NPD1932 Approved
0.7379 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD9716 Approved
0.7308 Intermediate Similarity NPD1693 Approved
0.73 Intermediate Similarity NPD1087 Approved
0.73 Intermediate Similarity NPD4793 Discontinued
0.7288 Intermediate Similarity NPD1104 Approved
0.7263 Intermediate Similarity NPD225 Approved
0.7263 Intermediate Similarity NPD227 Approved
0.7213 Intermediate Similarity NPD1164 Approved
0.7203 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD9268 Approved
0.717 Intermediate Similarity NPD1566 Phase 3
0.717 Intermediate Similarity NPD1565 Approved
0.717 Intermediate Similarity NPD1564 Approved
0.7157 Intermediate Similarity NPD5347 Phase 2
0.7157 Intermediate Similarity NPD5346 Phase 2
0.7143 Intermediate Similarity NPD1362 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD9269 Phase 2
0.7107 Intermediate Similarity NPD9717 Approved
0.708 Intermediate Similarity NPD1317 Discontinued
0.7069 Intermediate Similarity NPD2629 Approved
0.7 Intermediate Similarity NPD6647 Phase 2
0.7 Intermediate Similarity NPD9272 Approved
0.6992 Remote Similarity NPD1888 Phase 1
0.6991 Remote Similarity NPD2329 Discontinued
0.6984 Remote Similarity NPD7008 Discontinued
0.6984 Remote Similarity NPD6966 Discovery
0.6979 Remote Similarity NPD9294 Approved
0.6957 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6952 Remote Similarity NPD159 Clinical (unspecified phase)
0.6949 Remote Similarity NPD405 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5909 Discontinued
0.6935 Remote Similarity NPD1203 Approved
0.6935 Remote Similarity NPD1470 Approved
0.6931 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6929 Remote Similarity NPD2313 Discontinued
0.6929 Remote Similarity NPD3764 Approved
0.6923 Remote Similarity NPD1246 Approved
0.6917 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6887 Remote Similarity NPD1563 Approved
0.6885 Remote Similarity NPD1201 Approved
0.6875 Remote Similarity NPD5048 Discontinued
0.687 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6869 Remote Similarity NPD942 Approved
0.686 Remote Similarity NPD2345 Approved
0.6829 Remote Similarity NPD4878 Approved
0.6818 Remote Similarity NPD5408 Approved
0.6818 Remote Similarity NPD5405 Approved
0.6818 Remote Similarity NPD5404 Approved
0.6818 Remote Similarity NPD5406 Approved
0.6789 Remote Similarity NPD9711 Approved
0.6789 Remote Similarity NPD9710 Approved
0.6759 Remote Similarity NPD1989 Approved
0.6748 Remote Similarity NPD6287 Discontinued
0.6746 Remote Similarity NPD4980 Approved
0.6727 Remote Similarity NPD9712 Approved
0.6723 Remote Similarity NPD255 Approved
0.6723 Remote Similarity NPD256 Approved
0.6696 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6692 Remote Similarity NPD2935 Discontinued
0.6667 Remote Similarity NPD9693 Approved
0.6667 Remote Similarity NPD411 Approved
0.6667 Remote Similarity NPD1889 Phase 1
0.6667 Remote Similarity NPD9692 Approved
0.6641 Remote Similarity NPD230 Phase 1
0.664 Remote Similarity NPD5157 Phase 1
0.664 Remote Similarity NPD5158 Clinical (unspecified phase)
0.664 Remote Similarity NPD5159 Phase 2
0.6639 Remote Similarity NPD1245 Approved
0.6639 Remote Similarity NPD4105 Approved
0.6639 Remote Similarity NPD4102 Approved
0.6638 Remote Similarity NPD2067 Discontinued
0.6636 Remote Similarity NPD253 Approved
0.6635 Remote Similarity NPD650 Approved
0.6617 Remote Similarity NPD2799 Discontinued
0.6615 Remote Similarity NPD520 Approved
0.6612 Remote Similarity NPD1758 Phase 1
0.6606 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6604 Remote Similarity NPD3673 Approved
0.6604 Remote Similarity NPD3672 Approved
0.6587 Remote Similarity NPD3225 Approved
0.6587 Remote Similarity NPD1574 Approved
0.6585 Remote Similarity NPD5305 Approved
0.6585 Remote Similarity NPD5306 Approved
0.6579 Remote Similarity NPD1040 Phase 2
0.6577 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6574 Remote Similarity NPD845 Approved
0.6569 Remote Similarity NPD3971 Phase 1
0.6565 Remote Similarity NPD943 Approved
0.6562 Remote Similarity NPD662 Approved
0.6562 Remote Similarity NPD658 Approved
0.6562 Remote Similarity NPD659 Approved
0.6562 Remote Similarity NPD663 Approved
0.6562 Remote Similarity NPD656 Approved
0.656 Remote Similarity NPD1608 Approved
0.6557 Remote Similarity NPD1759 Phase 1
0.6545 Remote Similarity NPD9566 Approved
0.6542 Remote Similarity NPD7609 Phase 3
0.6538 Remote Similarity NPD3268 Approved
0.6532 Remote Similarity NPD4106 Approved
0.6532 Remote Similarity NPD4135 Approved
0.6532 Remote Similarity NPD4136 Approved
0.6529 Remote Similarity NPD9568 Approved
0.6519 Remote Similarity NPD2346 Discontinued
0.6515 Remote Similarity NPD447 Suspended
0.6509 Remote Similarity NPD689 Discontinued
0.6496 Remote Similarity NPD4628 Phase 3
0.6493 Remote Similarity NPD4308 Phase 3
0.6493 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6484 Remote Similarity NPD6085 Phase 2
0.6484 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6481 Remote Similarity NPD7631 Approved
0.648 Remote Similarity NPD518 Clinical (unspecified phase)
0.648 Remote Similarity NPD4806 Approved
0.648 Remote Similarity NPD4807 Approved
0.6479 Remote Similarity NPD3226 Approved
0.6466 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6457 Remote Similarity NPD1283 Approved
0.6452 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6444 Remote Similarity NPD1551 Phase 2
0.6439 Remote Similarity NPD1240 Approved
0.6436 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6429 Remote Similarity NPD1481 Phase 2
0.6406 Remote Similarity NPD2797 Approved
0.6404 Remote Similarity NPD5765 Approved
0.64 Remote Similarity NPD4879 Approved
0.6397 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6396 Remote Similarity NPD3495 Discontinued
0.6389 Remote Similarity NPD7411 Suspended
0.6387 Remote Similarity NPD969 Suspended
0.6377 Remote Similarity NPD7003 Approved
0.6377 Remote Similarity NPD3750 Approved
0.6373 Remote Similarity NPD9250 Approved
0.637 Remote Similarity NPD1510 Phase 2
0.6364 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6049 Phase 2
0.6357 Remote Similarity NPD701 Approved
0.6357 Remote Similarity NPD1019 Discontinued
0.6357 Remote Similarity NPD2798 Approved
0.6357 Remote Similarity NPD698 Approved
0.6349 Remote Similarity NPD1535 Discovery
0.6343 Remote Similarity NPD1607 Approved
0.633 Remote Similarity NPD1508 Approved
0.6328 Remote Similarity NPD2199 Approved
0.6328 Remote Similarity NPD2198 Approved
0.6321 Remote Similarity NPD506 Clinical (unspecified phase)
0.632 Remote Similarity NPD17 Approved
0.6316 Remote Similarity NPD3373 Approved
0.6308 Remote Similarity NPD9494 Approved
0.6306 Remote Similarity NPD2859 Approved
0.6306 Remote Similarity NPD2860 Approved
0.6306 Remote Similarity NPD1809 Phase 2
0.6299 Remote Similarity NPD3972 Approved
0.6293 Remote Similarity NPD9697 Approved

Structure

External Identifiers

PubChem CID   23461093;8496
ChEMBL   CHEMBL1871181
ZINC  

Physicochemical Properties

Molecular Weight:  166.03
ALogP:  -0.4796
MLogP:  1.9
XLogP:  1.481
# Rotatable Bonds:  4
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  12

Download Data

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Structure MOL file  
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Biological Activities  
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