Natural Product: NPC317592

Natural Product ID:  NPC317592
Common Name:   3-Hydroxyphenylacetate
IUPAC Name:   2-(3-hydroxyphenyl)acetic acid
Synonyms:   3-Hydroxyphenylacetate
Molecular Formula:   C8H8O3
Standard InCHIKey:  FVMDYYGIDFPZAX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Canonical SMILES:  OC(=O)Cc1cccc(c1)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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-015-0840-5]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[15315398]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[24010549]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[7107773]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[3958083]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1405 Individual Protein Gamma-hydroxybutyrate receptor Rattus norvegicus IC50 = 12000 nM 15927467
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Inhibition = 44.2 % 15927467
NPT995 Protein Complex GABA B receptor Rattus norvegicus Inhibition = 14 % 15927467

  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 NPC317592 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
0.9159 High Similarity NPC4665
0.91 High Similarity NPC52472
0.9 High Similarity NPC245561
0.8922 High Similarity NPC13426
0.8807 High Similarity NPC322358
0.8762 High Similarity NPC29883
0.875 High Similarity NPC13495
0.8692 High Similarity NPC222084
0.8667 High Similarity NPC187913
0.8667 High Similarity NPC184658
0.8627 High Similarity NPC280869
0.8624 High Similarity NPC62546
0.8624 High Similarity NPC162113
0.8585 High Similarity NPC34715
0.8529 High Similarity NPC260000
0.8515 High Similarity NPC257182
0.8455 Intermediate Similarity NPC148969
0.8411 Intermediate Similarity NPC226699
0.8407 Intermediate Similarity NPC474890
0.8407 Intermediate Similarity NPC161943
0.8407 Intermediate Similarity NPC63126
0.8407 Intermediate Similarity NPC273282
0.8393 Intermediate Similarity NPC131192
0.8378 Intermediate Similarity NPC81808
0.8376 Intermediate Similarity NPC85565
0.8364 Intermediate Similarity NPC231717
0.8333 Intermediate Similarity NPC156654
0.8333 Intermediate Similarity NPC31274
0.8319 Intermediate Similarity NPC160199
0.8319 Intermediate Similarity NPC125252
0.8318 Intermediate Similarity NPC6984
0.8288 Intermediate Similarity NPC98543
0.8283 Intermediate Similarity NPC27974
0.8273 Intermediate Similarity NPC228609
0.8257 Intermediate Similarity NPC326187
0.8257 Intermediate Similarity NPC95172
0.8246 Intermediate Similarity NPC27633
0.8246 Intermediate Similarity NPC94298
0.8246 Intermediate Similarity NPC328694
0.823 Intermediate Similarity NPC83718
0.8205 Intermediate Similarity NPC297193
0.8198 Intermediate Similarity NPC17693
0.819 Intermediate Similarity NPC248363
0.8174 Intermediate Similarity NPC184579
0.8174 Intermediate Similarity NPC233165
0.8167 Intermediate Similarity NPC281020
0.8165 Intermediate Similarity NPC17525
0.8158 Intermediate Similarity NPC150919
0.8158 Intermediate Similarity NPC325295
0.8158 Intermediate Similarity NPC76308
0.8155 Intermediate Similarity NPC246679
0.8151 Intermediate Similarity NPC201728
0.8151 Intermediate Similarity NPC262671
0.8131 Intermediate Similarity NPC261573
0.8131 Intermediate Similarity NPC120693
0.8131 Intermediate Similarity NPC93831
0.8131 Intermediate Similarity NPC8931
0.812 Intermediate Similarity NPC472271
0.812 Intermediate Similarity NPC322332
0.8119 Intermediate Similarity NPC192
0.8113 Intermediate Similarity NPC94343
0.8108 Intermediate Similarity NPC212718
0.8108 Intermediate Similarity NPC114682
0.8099 Intermediate Similarity NPC79332
0.8091 Intermediate Similarity NPC234639
0.8083 Intermediate Similarity NPC474945
0.8083 Intermediate Similarity NPC474944
0.8083 Intermediate Similarity NPC476022
0.8073 Intermediate Similarity NPC141523
0.8058 Intermediate Similarity NPC32977
0.8058 Intermediate Similarity NPC81010
0.8056 Intermediate Similarity NPC163734
0.8053 Intermediate Similarity NPC221870
0.8053 Intermediate Similarity NPC197513
0.8051 Intermediate Similarity NPC67300
0.8036 Intermediate Similarity NPC48525
0.8034 Intermediate Similarity NPC35856
0.8034 Intermediate Similarity NPC178395
0.8034 Intermediate Similarity NPC301987
0.8034 Intermediate Similarity NPC244994
0.8034 Intermediate Similarity NPC159760
0.8034 Intermediate Similarity NPC292665
0.8034 Intermediate Similarity NPC272454
0.8034 Intermediate Similarity NPC179092
0.8034 Intermediate Similarity NPC222876
0.8034 Intermediate Similarity NPC165197
0.8034 Intermediate Similarity NPC115188
0.8034 Intermediate Similarity NPC26433
0.8019 Intermediate Similarity NPC130103
0.8019 Intermediate Similarity NPC10588
0.8019 Intermediate Similarity NPC166761
0.8018 Intermediate Similarity NPC116842
0.8017 Intermediate Similarity NPC42657
0.8017 Intermediate Similarity NPC61779
0.8017 Intermediate Similarity NPC472593
0.8017 Intermediate Similarity NPC158654
0.8 Intermediate Similarity NPC240664
0.8 Intermediate Similarity NPC100551
0.8 Intermediate Similarity NPC224584
0.7983 Intermediate Similarity NPC174991
0.7982 Intermediate Similarity NPC188677
0.7982 Intermediate Similarity NPC95178
0.7982 Intermediate Similarity NPC70843
0.7982 Intermediate Similarity NPC69332
0.7982 Intermediate Similarity NPC29989
0.7982 Intermediate Similarity NPC240163
0.7982 Intermediate Similarity NPC322197
0.7982 Intermediate Similarity NPC161304
0.7981 Intermediate Similarity NPC274678
0.798 Intermediate Similarity NPC150837
0.7967 Intermediate Similarity NPC17840
0.7967 Intermediate Similarity NPC247477
0.7966 Intermediate Similarity NPC472892
0.7966 Intermediate Similarity NPC25168
0.7966 Intermediate Similarity NPC198336
0.7965 Intermediate Similarity NPC11824
0.7965 Intermediate Similarity NPC190212
0.7965 Intermediate Similarity NPC223004
0.7965 Intermediate Similarity NPC309808
0.7965 Intermediate Similarity NPC242136
0.7965 Intermediate Similarity NPC109241
0.7965 Intermediate Similarity NPC264558
0.7961 Intermediate Similarity NPC210497
0.7961 Intermediate Similarity NPC147284
0.7961 Intermediate Similarity NPC306884
0.7961 Intermediate Similarity NPC162314
0.7961 Intermediate Similarity NPC3358
0.7961 Intermediate Similarity NPC94139
0.7961 Intermediate Similarity NPC55903
0.7951 Intermediate Similarity NPC476024
0.7951 Intermediate Similarity NPC41263
0.7946 Intermediate Similarity NPC268388
0.7944 Intermediate Similarity NPC100340
0.7944 Intermediate Similarity NPC72947
0.7944 Intermediate Similarity NPC284011
0.7944 Intermediate Similarity NPC143659
0.7941 Intermediate Similarity NPC312304
0.7934 Intermediate Similarity NPC473751
0.7931 Intermediate Similarity NPC241089
0.7917 Intermediate Similarity NPC13238
0.7917 Intermediate Similarity NPC184219
0.7913 Intermediate Similarity NPC312800
0.7913 Intermediate Similarity NPC477453
0.7913 Intermediate Similarity NPC128249
0.7913 Intermediate Similarity NPC471928
0.7913 Intermediate Similarity NPC471925
0.7913 Intermediate Similarity NPC471924
0.7909 Intermediate Similarity NPC228737
0.7903 Intermediate Similarity NPC214702
0.7903 Intermediate Similarity NPC470831
0.79 Intermediate Similarity NPC155393
0.7899 Intermediate Similarity NPC68167
0.7899 Intermediate Similarity NPC475192
0.7899 Intermediate Similarity NPC225710
0.7899 Intermediate Similarity NPC283514
0.7899 Intermediate Similarity NPC244351
0.7899 Intermediate Similarity NPC46634
0.7895 Intermediate Similarity NPC118288
0.7895 Intermediate Similarity NPC276111
0.7895 Intermediate Similarity NPC114918
0.789 Intermediate Similarity NPC219913
0.7886 Intermediate Similarity NPC226855
0.7886 Intermediate Similarity NPC94810
0.7885 Intermediate Similarity NPC76938
0.7885 Intermediate Similarity NPC245187
0.7881 Intermediate Similarity NPC241001
0.7881 Intermediate Similarity NPC294361
0.7881 Intermediate Similarity NPC236520
0.7881 Intermediate Similarity NPC190971
0.7876 Intermediate Similarity NPC26615
0.787 Intermediate Similarity NPC94351
0.787 Intermediate Similarity NPC146798
0.787 Intermediate Similarity NPC85479
0.787 Intermediate Similarity NPC470202
0.787 Intermediate Similarity NPC71002
0.787 Intermediate Similarity NPC168303
0.787 Intermediate Similarity NPC302219
0.787 Intermediate Similarity NPC313030
0.787 Intermediate Similarity NPC222522
0.787 Intermediate Similarity NPC53051
0.787 Intermediate Similarity NPC106396
0.787 Intermediate Similarity NPC242342
0.787 Intermediate Similarity NPC249828
0.787 Intermediate Similarity NPC24404
0.7864 Intermediate Similarity NPC231150
0.7863 Intermediate Similarity NPC158222
0.7863 Intermediate Similarity NPC161617
0.7857 Intermediate Similarity NPC285773
0.7857 Intermediate Similarity NPC21162
0.7845 Intermediate Similarity NPC471926
0.7845 Intermediate Similarity NPC269414
0.7838 Intermediate Similarity NPC317305
0.7833 Intermediate Similarity NPC477153
0.783 Intermediate Similarity NPC474073
0.783 Intermediate Similarity NPC160548
0.783 Intermediate Similarity NPC152097
0.783 Intermediate Similarity NPC291789
0.783 Intermediate Similarity NPC109955
0.783 Intermediate Similarity NPC175852
0.783 Intermediate Similarity NPC210529

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317592 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
0.8762 High Similarity NPD9265 Clinical (unspecified phase)
0.8246 Intermediate Similarity NPD9545 Approved
0.8205 Intermediate Similarity NPD1608 Approved
0.8 Intermediate Similarity NPD74 Approved
0.8 Intermediate Similarity NPD9266 Approved
0.7949 Intermediate Similarity NPD17 Approved
0.7909 Intermediate Similarity NPD9267 Approved
0.7909 Intermediate Similarity NPD9263 Approved
0.7909 Intermediate Similarity NPD9264 Approved
0.7899 Intermediate Similarity NPD9269 Phase 2
0.7863 Intermediate Similarity NPD9268 Approved
0.7857 Intermediate Similarity NPD9491 Approved
0.783 Intermediate Similarity NPD9495 Approved
0.7826 Intermediate Similarity NPD255 Approved
0.7826 Intermediate Similarity NPD256 Approved
0.7815 Intermediate Similarity NPD1201 Approved
0.781 Intermediate Similarity NPD844 Approved
0.7759 Intermediate Similarity NPD9493 Approved
0.7759 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7759 Intermediate Similarity NPD9568 Approved
0.7736 Intermediate Similarity NPD288 Approved
0.7686 Intermediate Similarity NPD1755 Approved
0.7685 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7685 Intermediate Similarity NPD1242 Phase 1
0.767 Intermediate Similarity NPD9256 Approved
0.767 Intermediate Similarity NPD9258 Approved
0.7653 Intermediate Similarity NPD226 Approved
0.7627 Intermediate Similarity NPD1759 Phase 1
0.7561 Intermediate Similarity NPD1470 Approved
0.7547 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD2934 Approved
0.7547 Intermediate Similarity NPD2933 Approved
0.7545 Intermediate Similarity NPD9261 Approved
0.7542 Intermediate Similarity NPD1758 Phase 1
0.7525 Intermediate Similarity NPD111 Approved
0.75 Intermediate Similarity NPD3019 Approved
0.75 Intermediate Similarity NPD257 Approved
0.75 Intermediate Similarity NPD258 Approved
0.75 Intermediate Similarity NPD2932 Approved
0.75 Intermediate Similarity NPD1778 Approved
0.75 Intermediate Similarity NPD230 Phase 1
0.748 Intermediate Similarity NPD1283 Approved
0.7477 Intermediate Similarity NPD2859 Approved
0.7477 Intermediate Similarity NPD2860 Approved
0.7459 Intermediate Similarity NPD1481 Phase 2
0.7455 Intermediate Similarity NPD940 Approved
0.7455 Intermediate Similarity NPD846 Approved
0.7449 Intermediate Similarity NPD9490 Approved
0.744 Intermediate Similarity NPD9569 Approved
0.7436 Intermediate Similarity NPD9281 Approved
0.7431 Intermediate Similarity NPD3020 Approved
0.7422 Intermediate Similarity NPD943 Approved
0.7419 Intermediate Similarity NPD1164 Approved
0.7404 Intermediate Similarity NPD800 Approved
0.7402 Intermediate Similarity NPD3764 Approved
0.7377 Intermediate Similarity NPD1535 Discovery
0.7347 Intermediate Similarity NPD225 Approved
0.7347 Intermediate Similarity NPD227 Approved
0.7333 Intermediate Similarity NPD1089 Approved
0.7333 Intermediate Similarity NPD1086 Approved
0.7333 Intermediate Similarity NPD1090 Approved
0.7304 Intermediate Similarity NPD4750 Phase 3
0.7293 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD845 Approved
0.7282 Intermediate Similarity NPD9259 Approved
0.7282 Intermediate Similarity NPD9257 Approved
0.7273 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD1239 Approved
0.7236 Intermediate Similarity NPD1281 Approved
0.7222 Intermediate Similarity NPD1693 Approved
0.7222 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD259 Phase 1
0.7209 Intermediate Similarity NPD6663 Approved
0.7197 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD1088 Approved
0.7193 Intermediate Similarity NPD1445 Approved
0.7193 Intermediate Similarity NPD1444 Approved
0.719 Intermediate Similarity NPD1894 Discontinued
0.7188 Intermediate Similarity NPD9537 Phase 1
0.7188 Intermediate Similarity NPD9536 Phase 1
0.7177 Intermediate Similarity NPD9717 Approved
0.7165 Intermediate Similarity NPD5736 Approved
0.7165 Intermediate Similarity NPD9494 Approved
0.7155 Intermediate Similarity NPD3022 Approved
0.7155 Intermediate Similarity NPD3021 Approved
0.7154 Intermediate Similarity NPD826 Approved
0.7154 Intermediate Similarity NPD825 Approved
0.7143 Intermediate Similarity NPD5406 Approved
0.7143 Intermediate Similarity NPD5408 Approved
0.7143 Intermediate Similarity NPD5405 Approved
0.7143 Intermediate Similarity NPD1203 Approved
0.7143 Intermediate Similarity NPD9570 Approved
0.7143 Intermediate Similarity NPD2629 Approved
0.7143 Intermediate Similarity NPD5404 Approved
0.7132 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD1202 Approved
0.7099 Intermediate Similarity NPD274 Approved
0.7099 Intermediate Similarity NPD555 Phase 2
0.7099 Intermediate Similarity NPD275 Approved
0.7069 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD1087 Approved
0.7048 Intermediate Similarity NPD4793 Discontinued
0.7034 Intermediate Similarity NPD228 Approved
0.7029 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD1240 Approved
0.7018 Intermediate Similarity NPD1237 Approved
0.7015 Intermediate Similarity NPD2935 Discontinued
0.7009 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD1792 Phase 2
0.7008 Intermediate Similarity NPD2797 Approved
0.7007 Intermediate Similarity NPD6190 Approved
0.7 Intermediate Similarity NPD1809 Phase 2
0.7 Intermediate Similarity NPD411 Approved
0.6983 Remote Similarity NPD2342 Discontinued
0.6978 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6975 Remote Similarity NPD9379 Approved
0.6975 Remote Similarity NPD9377 Approved
0.697 Remote Similarity NPD447 Suspended
0.6964 Remote Similarity NPD2066 Phase 3
0.696 Remote Similarity NPD422 Phase 1
0.6957 Remote Similarity NPD5048 Discontinued
0.6949 Remote Similarity NPD9280 Clinical (unspecified phase)
0.694 Remote Similarity NPD1510 Phase 2
0.6939 Remote Similarity NPD9087 Approved
0.6937 Remote Similarity NPD1564 Approved
0.6937 Remote Similarity NPD1566 Phase 3
0.6937 Remote Similarity NPD1565 Approved
0.6935 Remote Similarity NPD4626 Approved
0.6934 Remote Similarity NPD4628 Phase 3
0.693 Remote Similarity NPD1930 Approved
0.693 Remote Similarity NPD1929 Approved
0.693 Remote Similarity NPD1931 Clinical (unspecified phase)
0.693 Remote Similarity NPD9500 Approved
0.6929 Remote Similarity NPD196 Phase 1
0.6929 Remote Similarity NPD3225 Approved
0.6917 Remote Similarity NPD1241 Discontinued
0.6917 Remote Similarity NPD1607 Approved
0.6916 Remote Similarity NPD5346 Phase 2
0.6916 Remote Similarity NPD5347 Phase 2
0.6899 Remote Similarity NPD454 Approved
0.6893 Remote Similarity NPD9089 Approved
0.6891 Remote Similarity NPD9508 Approved
0.6889 Remote Similarity NPD1551 Phase 2
0.6889 Remote Similarity NPD6100 Approved
0.6889 Remote Similarity NPD6099 Approved
0.688 Remote Similarity NPD3847 Discontinued
0.688 Remote Similarity NPD3026 Approved
0.688 Remote Similarity NPD3496 Discontinued
0.688 Remote Similarity NPD3023 Approved
0.6875 Remote Similarity NPD9273 Approved
0.687 Remote Similarity NPD3268 Approved
0.687 Remote Similarity NPD9610 Approved
0.687 Remote Similarity NPD9608 Approved
0.6861 Remote Similarity NPD7421 Clinical (unspecified phase)
0.686 Remote Similarity NPD9618 Approved
0.686 Remote Similarity NPD5951 Approved
0.686 Remote Similarity NPD690 Clinical (unspecified phase)
0.686 Remote Similarity NPD9614 Approved
0.6855 Remote Similarity NPD5585 Approved
0.6855 Remote Similarity NPD3025 Approved
0.6855 Remote Similarity NPD1651 Approved
0.6855 Remote Similarity NPD3024 Approved
0.6846 Remote Similarity NPD2614 Approved
0.6833 Remote Similarity NPD7635 Approved
0.6832 Remote Similarity NPD9088 Approved
0.6818 Remote Similarity NPD520 Approved
0.6818 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6815 Remote Similarity NPD7033 Discontinued
0.6814 Remote Similarity NPD1238 Approved
0.6812 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6812 Remote Similarity NPD3750 Approved
0.6812 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6803 Remote Similarity NPD6671 Approved
0.68 Remote Similarity NPD9384 Approved
0.68 Remote Similarity NPD9381 Approved
0.6796 Remote Similarity NPD9093 Approved
0.6786 Remote Similarity NPD1511 Approved
0.6765 Remote Similarity NPD1501 Clinical (unspecified phase)
0.6757 Remote Similarity NPD9260 Approved
0.6752 Remote Similarity NPD968 Approved
0.6742 Remote Similarity NPD2313 Discontinued
0.6733 Remote Similarity NPD9294 Approved
0.6724 Remote Similarity NPD164 Approved
0.6724 Remote Similarity NPD5909 Discontinued
0.6721 Remote Similarity NPD1793 Approved
0.6721 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6721 Remote Similarity NPD1791 Approved
0.6715 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6715 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6696 Remote Similarity NPD1932 Approved
0.6694 Remote Similarity NPD9613 Approved
0.6694 Remote Similarity NPD9616 Approved
0.6694 Remote Similarity NPD5277 Phase 2
0.6694 Remote Similarity NPD9615 Approved
0.6692 Remote Similarity NPD2798 Approved
0.6691 Remote Similarity NPD8166 Discontinued
0.6691 Remote Similarity NPD3400 Discontinued
0.6691 Remote Similarity NPD4308 Phase 3
0.669 Remote Similarity NPD1512 Approved

Structure

External Identifiers

PubChem CID   12122
ChEMBL   CHEMBL190035
ZINC  

Physicochemical Properties

Molecular Weight:  152.05
ALogP:  -0.6653
MLogP:  2.01
XLogP:  1.273
# Rotatable Bonds:  4
Polar Surface Area:  57.53
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  11

Download Data

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Structure MOL file  
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Biological Activities  
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