Natural Product: NPC110704

Natural Product ID:  NPC110704
Common Name:   Benzoyl Formic Acid
IUPAC Name:   2-oxo-2-phenylacetic acid
Synonyms:   Benzoyl formic acid
Molecular Formula:   C8H6O3
Standard InCHIKey:  FAQJJMHZNSSFSM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Canonical SMILES:  O=C(c1ccccc1)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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[14598013]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 2700000 nM 11459664
NPT2 Others Unspecified IC50 = 2290867.65 nM 458816
NPT4109 Individual Protein C-terminal-binding protein 2 Homo sapiens IC50 > 300000 nM 27156192

  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 NPC110704 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
0.907 High Similarity NPC95965
0.8837 High Similarity NPC285773
0.8817 High Similarity NPC156021
0.8778 High Similarity NPC62765
0.8646 High Similarity NPC320891
0.8646 High Similarity NPC25458
0.8557 High Similarity NPC329556
0.8539 High Similarity NPC318107
0.8526 High Similarity NPC229242
0.8511 High Similarity NPC61944
0.8488 Intermediate Similarity NPC127343
0.8478 Intermediate Similarity NPC317645
0.8454 Intermediate Similarity NPC244427
0.8454 Intermediate Similarity NPC222390
0.8444 Intermediate Similarity NPC322387
0.8438 Intermediate Similarity NPC217621
0.8421 Intermediate Similarity NPC253423
0.8367 Intermediate Similarity NPC274443
0.8352 Intermediate Similarity NPC329064
0.8351 Intermediate Similarity NPC282895
0.8298 Intermediate Similarity NPC34243
0.8283 Intermediate Similarity NPC249067
0.8265 Intermediate Similarity NPC284477
0.8265 Intermediate Similarity NPC304873
0.8247 Intermediate Similarity NPC228435
0.8202 Intermediate Similarity NPC44830
0.8202 Intermediate Similarity NPC288903
0.82 Intermediate Similarity NPC172483
0.82 Intermediate Similarity NPC134120
0.8182 Intermediate Similarity NPC255676
0.8172 Intermediate Similarity NPC274455
0.8172 Intermediate Similarity NPC86670
0.8172 Intermediate Similarity NPC70940
0.8161 Intermediate Similarity NPC300205
0.8144 Intermediate Similarity NPC210529
0.8144 Intermediate Similarity NPC175852
0.8144 Intermediate Similarity NPC160548
0.814 Intermediate Similarity NPC245966
0.8105 Intermediate Similarity NPC261181
0.81 Intermediate Similarity NPC329282
0.8068 Intermediate Similarity NPC164086
0.8046 Intermediate Similarity NPC36342
0.8046 Intermediate Similarity NPC2785
0.8046 Intermediate Similarity NPC285470
0.8022 Intermediate Similarity NPC294134
0.8021 Intermediate Similarity NPC130398
0.802 Intermediate Similarity NPC105899
0.798 Intermediate Similarity NPC112552
0.7978 Intermediate Similarity NPC73978
0.7957 Intermediate Similarity NPC477693
0.7957 Intermediate Similarity NPC477704
0.7941 Intermediate Similarity NPC37914
0.7895 Intermediate Similarity NPC476484
0.7879 Intermediate Similarity NPC325497
0.7865 Intermediate Similarity NPC190567
0.7865 Intermediate Similarity NPC71664
0.7864 Intermediate Similarity NPC249811
0.7857 Intermediate Similarity NPC276775
0.7857 Intermediate Similarity NPC249912
0.7857 Intermediate Similarity NPC92754
0.7857 Intermediate Similarity NPC289201
0.7843 Intermediate Similarity NPC13495
0.7835 Intermediate Similarity NPC172925
0.7822 Intermediate Similarity NPC160382
0.7822 Intermediate Similarity NPC474365
0.7822 Intermediate Similarity NPC291426
0.7822 Intermediate Similarity NPC301943
0.7802 Intermediate Similarity NPC215008
0.7802 Intermediate Similarity NPC273758
0.78 Intermediate Similarity NPC42211
0.78 Intermediate Similarity NPC473325
0.7788 Intermediate Similarity NPC85493
0.7788 Intermediate Similarity NPC318327
0.7778 Intermediate Similarity NPC273033
0.7778 Intermediate Similarity NPC35448
0.7778 Intermediate Similarity NPC225060
0.7778 Intermediate Similarity NPC12936
0.7778 Intermediate Similarity NPC78701
0.7778 Intermediate Similarity NPC145053
0.7767 Intermediate Similarity NPC184658
0.7767 Intermediate Similarity NPC100767
0.7767 Intermediate Similarity NPC187913
0.7757 Intermediate Similarity NPC471721
0.7755 Intermediate Similarity NPC12695
0.7745 Intermediate Similarity NPC114594
0.7745 Intermediate Similarity NPC324786
0.7736 Intermediate Similarity NPC186128
0.7736 Intermediate Similarity NPC292834
0.7736 Intermediate Similarity NPC158282
0.7736 Intermediate Similarity NPC212718
0.7723 Intermediate Similarity NPC45613
0.77 Intermediate Similarity NPC203925
0.77 Intermediate Similarity NPC118343
0.77 Intermediate Similarity NPC146351
0.7692 Intermediate Similarity NPC34715
0.7692 Intermediate Similarity NPC226699
0.7692 Intermediate Similarity NPC211439
0.7692 Intermediate Similarity NPC141523
0.7692 Intermediate Similarity NPC29883
0.7684 Intermediate Similarity NPC9822
0.7677 Intermediate Similarity NPC240042
0.767 Intermediate Similarity NPC209632
0.766 Intermediate Similarity NPC194326
0.7658 Intermediate Similarity NPC472708
0.7658 Intermediate Similarity NPC204784
0.7647 Intermediate Similarity NPC89886
0.7647 Intermediate Similarity NPC60679
0.7647 Intermediate Similarity NPC247976
0.7642 Intermediate Similarity NPC260818
0.7642 Intermediate Similarity NPC476003
0.7624 Intermediate Similarity NPC52472
0.7624 Intermediate Similarity NPC70624
0.7619 Intermediate Similarity NPC100551
0.7619 Intermediate Similarity NPC224584
0.7609 Intermediate Similarity NPC324624
0.7596 Intermediate Similarity NPC30594
0.7596 Intermediate Similarity NPC37622
0.7596 Intermediate Similarity NPC6984
0.7593 Intermediate Similarity NPC11824
0.7593 Intermediate Similarity NPC474363
0.7573 Intermediate Similarity NPC31786
0.757 Intermediate Similarity NPC321852
0.757 Intermediate Similarity NPC66208
0.7558 Intermediate Similarity NPC155429
0.7549 Intermediate Similarity NPC188895
0.7547 Intermediate Similarity NPC95172
0.7545 Intermediate Similarity NPC158157
0.7527 Intermediate Similarity NPC44546
0.7525 Intermediate Similarity NPC245561
0.7524 Intermediate Similarity NPC470391
0.7524 Intermediate Similarity NPC156648
0.7524 Intermediate Similarity NPC203732
0.7523 Intermediate Similarity NPC476357
0.7523 Intermediate Similarity NPC186933
0.75 Intermediate Similarity NPC270654
0.75 Intermediate Similarity NPC323103
0.75 Intermediate Similarity NPC93287
0.75 Intermediate Similarity NPC272524
0.75 Intermediate Similarity NPC103048
0.75 Intermediate Similarity NPC161611
0.75 Intermediate Similarity NPC143768
0.7477 Intermediate Similarity NPC474057
0.7477 Intermediate Similarity NPC210089
0.7476 Intermediate Similarity NPC13426
0.7474 Intermediate Similarity NPC69057
0.7474 Intermediate Similarity NPC43945
0.7473 Intermediate Similarity NPC121800
0.7471 Intermediate Similarity NPC285679
0.7453 Intermediate Similarity NPC17525
0.7453 Intermediate Similarity NPC265407
0.7453 Intermediate Similarity NPC269023
0.7453 Intermediate Similarity NPC192577
0.7453 Intermediate Similarity NPC99846
0.7453 Intermediate Similarity NPC83628
0.7453 Intermediate Similarity NPC469636
0.7449 Intermediate Similarity NPC323164
0.7431 Intermediate Similarity NPC211421
0.7431 Intermediate Similarity NPC153053
0.7431 Intermediate Similarity NPC237366
0.7429 Intermediate Similarity NPC185763
0.7429 Intermediate Similarity NPC83409
0.7429 Intermediate Similarity NPC119271
0.7426 Intermediate Similarity NPC145052
0.7426 Intermediate Similarity NPC329387
0.7426 Intermediate Similarity NPC317280
0.7419 Intermediate Similarity NPC270507
0.7416 Intermediate Similarity NPC78500
0.7407 Intermediate Similarity NPC114682
0.7407 Intermediate Similarity NPC474314
0.74 Intermediate Similarity NPC261947
0.7396 Intermediate Similarity NPC157778
0.7387 Intermediate Similarity NPC469843
0.7383 Intermediate Similarity NPC216122
0.7368 Intermediate Similarity NPC307
0.7368 Intermediate Similarity NPC160339
0.7364 Intermediate Similarity NPC81808
0.7364 Intermediate Similarity NPC306740
0.7364 Intermediate Similarity NPC474685
0.7363 Intermediate Similarity NPC170484
0.7363 Intermediate Similarity NPC151405
0.7363 Intermediate Similarity NPC139901
0.7358 Intermediate Similarity NPC56493
0.7358 Intermediate Similarity NPC20485
0.7358 Intermediate Similarity NPC112903
0.7356 Intermediate Similarity NPC74458
0.7353 Intermediate Similarity NPC280869
0.7347 Intermediate Similarity NPC86987
0.7347 Intermediate Similarity NPC141607
0.7347 Intermediate Similarity NPC187725
0.7333 Intermediate Similarity NPC269457
0.7328 Intermediate Similarity NPC318067
0.7328 Intermediate Similarity NPC328107
0.7327 Intermediate Similarity NPC477767
0.7321 Intermediate Similarity NPC160199
0.7315 Intermediate Similarity NPC474157
0.7315 Intermediate Similarity NPC291799
0.7315 Intermediate Similarity NPC21162
0.7315 Intermediate Similarity NPC137315
0.7315 Intermediate Similarity NPC116842
0.7315 Intermediate Similarity NPC243355

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC110704 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
0.8837 High Similarity NPD9491 Approved
0.8778 High Similarity NPD9256 Approved
0.8778 High Similarity NPD9258 Approved
0.8588 High Similarity NPD9490 Approved
0.8557 High Similarity NPD1929 Approved
0.8557 High Similarity NPD1931 Clinical (unspecified phase)
0.8557 High Similarity NPD1930 Approved
0.8539 High Similarity NPD9257 Approved
0.8539 High Similarity NPD9259 Approved
0.8438 Intermediate Similarity NPD2066 Phase 3
0.8391 Intermediate Similarity NPD226 Approved
0.8283 Intermediate Similarity NPD1237 Approved
0.8265 Intermediate Similarity NPD1932 Approved
0.8261 Intermediate Similarity NPD800 Approved
0.8211 Intermediate Similarity NPD1693 Approved
0.8172 Intermediate Similarity NPD1086 Approved
0.8172 Intermediate Similarity NPD1089 Approved
0.8172 Intermediate Similarity NPD1090 Approved
0.8144 Intermediate Similarity NPD9495 Approved
0.8105 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.8105 Intermediate Similarity NPD1202 Approved
0.8085 Intermediate Similarity NPD1239 Approved
0.8046 Intermediate Similarity NPD227 Approved
0.8046 Intermediate Similarity NPD225 Approved
0.8 Intermediate Similarity NPD1088 Approved
0.7849 Intermediate Similarity NPD4793 Discontinued
0.7849 Intermediate Similarity NPD1087 Approved
0.7835 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7835 Intermediate Similarity NPD9260 Approved
0.7788 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7788 Intermediate Similarity NPD2329 Discontinued
0.7778 Intermediate Similarity NPD942 Approved
0.7714 Intermediate Similarity NPD1317 Discontinued
0.77 Intermediate Similarity NPD1238 Approved
0.7692 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD9267 Approved
0.7692 Intermediate Similarity NPD9263 Approved
0.7692 Intermediate Similarity NPD9264 Approved
0.7685 Intermediate Similarity NPD1246 Approved
0.7684 Intermediate Similarity NPD5347 Phase 2
0.7684 Intermediate Similarity NPD5346 Phase 2
0.7677 Intermediate Similarity NPD1564 Approved
0.7677 Intermediate Similarity NPD1566 Phase 3
0.7677 Intermediate Similarity NPD1565 Approved
0.7619 Intermediate Similarity NPD74 Approved
0.7619 Intermediate Similarity NPD9266 Approved
0.7573 Intermediate Similarity NPD164 Approved
0.7523 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7476 Intermediate Similarity NPD9261 Approved
0.7474 Intermediate Similarity NPD650 Approved
0.7407 Intermediate Similarity NPD9508 Approved
0.7374 Intermediate Similarity NPD1563 Approved
0.7364 Intermediate Similarity NPD5951 Approved
0.7345 Intermediate Similarity NPD1245 Approved
0.7339 Intermediate Similarity NPD5277 Phase 2
0.7315 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD6647 Phase 2
0.7303 Intermediate Similarity NPD9716 Approved
0.7292 Intermediate Similarity NPD506 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD2182 Approved
0.7283 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD2345 Approved
0.7232 Intermediate Similarity NPD9493 Approved
0.7228 Intermediate Similarity NPD1989 Approved
0.7228 Intermediate Similarity NPD5206 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD9281 Approved
0.7172 Intermediate Similarity NPD7609 Phase 3
0.7157 Intermediate Similarity NPD9566 Approved
0.7156 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD9545 Approved
0.71 Intermediate Similarity NPD1508 Approved
0.71 Intermediate Similarity NPD7631 Approved
0.7087 Intermediate Similarity NPD253 Approved
0.708 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD5909 Discontinued
0.7071 Intermediate Similarity NPD3672 Approved
0.7071 Intermediate Similarity NPD3673 Approved
0.7069 Intermediate Similarity NPD4879 Approved
0.7064 Intermediate Similarity NPD2067 Discontinued
0.7054 Intermediate Similarity NPD2629 Approved
0.7019 Intermediate Similarity NPD3097 Clinical (unspecified phase)
0.6983 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6975 Remote Similarity NPD1574 Approved
0.6937 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6893 Remote Similarity NPD1843 Approved
0.6863 Remote Similarity NPD1066 Discontinued
0.6838 Remote Similarity NPD1104 Approved
0.6838 Remote Similarity NPD1362 Clinical (unspecified phase)
0.6827 Remote Similarity NPD3495 Discontinued
0.6822 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6814 Remote Similarity NPD2652 Approved
0.6814 Remote Similarity NPD2650 Approved
0.6807 Remote Similarity NPD9717 Approved
0.6789 Remote Similarity NPD467 Phase 1
0.6777 Remote Similarity NPD1164 Approved
0.6752 Remote Similarity NPD4105 Approved
0.6752 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6752 Remote Similarity NPD4102 Approved
0.675 Remote Similarity NPD182 Clinical (unspecified phase)
0.6726 Remote Similarity NPD181 Approved
0.6724 Remote Similarity NPD7610 Discontinued
0.6723 Remote Similarity NPD6287 Discontinued
0.6721 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6701 Remote Similarity NPD3971 Phase 1
0.6698 Remote Similarity NPD7798 Approved
0.6697 Remote Similarity NPD1040 Phase 2
0.6695 Remote Similarity NPD5305 Approved
0.6695 Remote Similarity NPD9272 Approved
0.6695 Remote Similarity NPD5306 Approved
0.6667 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5765 Approved
0.6667 Remote Similarity NPD4878 Approved
0.6667 Remote Similarity NPD7009 Phase 2
0.6667 Remote Similarity NPD1099 Approved
0.6667 Remote Similarity NPD1100 Approved
0.664 Remote Similarity NPD2313 Discontinued
0.6639 Remote Similarity NPD4106 Approved
0.6639 Remote Similarity NPD1203 Approved
0.6639 Remote Similarity NPD4136 Approved
0.6639 Remote Similarity NPD4135 Approved
0.6612 Remote Similarity NPD5157 Phase 1
0.6612 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6612 Remote Similarity NPD5159 Phase 2
0.661 Remote Similarity NPD9268 Approved
0.6596 Remote Similarity NPD9294 Approved
0.6587 Remote Similarity NPD7961 Discontinued
0.6583 Remote Similarity NPD4806 Approved
0.6583 Remote Similarity NPD4807 Approved
0.6583 Remote Similarity NPD1201 Approved
0.6566 Remote Similarity NPD5734 Clinical (unspecified phase)
0.656 Remote Similarity NPD7008 Discontinued
0.656 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6557 Remote Similarity NPD1888 Phase 1
0.6552 Remote Similarity NPD255 Approved
0.6552 Remote Similarity NPD256 Approved
0.6545 Remote Similarity NPD5048 Discontinued
0.6529 Remote Similarity NPD9269 Phase 2
0.6522 Remote Similarity NPD1241 Discontinued
0.6508 Remote Similarity NPD3764 Approved
0.6504 Remote Similarity NPD1470 Approved
0.6504 Remote Similarity NPD1593 Approved
0.6496 Remote Similarity NPD9568 Approved
0.6491 Remote Similarity NPD969 Suspended
0.6486 Remote Similarity NPD6685 Approved
0.6471 Remote Similarity NPD689 Discontinued
0.646 Remote Similarity NPD1756 Approved
0.646 Remote Similarity NPD5278 Discontinued
0.646 Remote Similarity NPD1752 Approved
0.646 Remote Similarity NPD4234 Approved
0.646 Remote Similarity NPD3646 Clinical (unspecified phase)
0.646 Remote Similarity NPD664 Approved
0.646 Remote Similarity NPD4233 Approved
0.6452 Remote Similarity NPD4980 Approved
0.6452 Remote Similarity NPD2798 Approved
0.6449 Remote Similarity NPD9710 Approved
0.6449 Remote Similarity NPD9711 Approved
0.6446 Remote Similarity NPD518 Clinical (unspecified phase)
0.6441 Remote Similarity NPD1758 Phase 1
0.6436 Remote Similarity NPD1282 Approved
0.6436 Remote Similarity NPD9538 Approved
0.6435 Remote Similarity NPD7094 Approved
0.6435 Remote Similarity NPD6858 Approved
0.6429 Remote Similarity NPD6966 Discovery
0.6422 Remote Similarity NPD2648 Phase 3
0.6422 Remote Similarity NPD2193 Phase 2
0.6422 Remote Similarity NPD2196 Discontinued
0.6422 Remote Similarity NPD2171 Approved
0.6404 Remote Similarity NPD3644 Approved
0.6404 Remote Similarity NPD188 Approved
0.6404 Remote Similarity NPD189 Phase 3
0.6404 Remote Similarity NPD3643 Approved
0.6404 Remote Similarity NPD3642 Approved
0.6396 Remote Similarity NPD1018 Approved
0.6389 Remote Similarity NPD9712 Approved
0.6389 Remote Similarity NPD1067 Discontinued
0.6387 Remote Similarity NPD1759 Phase 1
0.6387 Remote Similarity NPD1894 Discontinued
0.6385 Remote Similarity NPD1532 Approved
0.6378 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6378 Remote Similarity NPD411 Approved
0.6373 Remote Similarity NPD1101 Approved
0.6373 Remote Similarity NPD531 Approved
0.6371 Remote Similarity NPD2626 Approved
0.6371 Remote Similarity NPD2160 Approved
0.6371 Remote Similarity NPD2627 Approved
0.6371 Remote Similarity NPD2159 Approved
0.6371 Remote Similarity NPD2625 Approved
0.6371 Remote Similarity NPD2628 Approved
0.6364 Remote Similarity NPD1889 Phase 1
0.6364 Remote Similarity NPD9693 Approved
0.6364 Remote Similarity NPD9692 Approved
0.6336 Remote Similarity NPD2799 Discontinued
0.6333 Remote Similarity NPD6993 Approved
0.6333 Remote Similarity NPD1855 Clinical (unspecified phase)
0.6333 Remote Similarity NPD6994 Approved
0.633 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6328 Remote Similarity NPD520 Approved
0.6311 Remote Similarity NPD2609 Approved
0.6311 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6311 Remote Similarity NPD4216 Approved

Structure

External Identifiers

PubChem CID   11915
ChEMBL   CHEMBL950
ZINC  

Physicochemical Properties

Molecular Weight:  150.03
ALogP:  -0.5036
MLogP:  2.01
XLogP:  2.32
# Rotatable Bonds:  3
Polar Surface Area:  54.37
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  11

Download Data

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Structure MOL file  
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Biological Activities  
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