Natural Product: NPC88420

Natural Product ID:  NPC88420
Common Name:   Gentisyl Alcohol
IUPAC Name:   2-(hydroxymethyl)benzene-1,4-diol
Synonyms:   Gentisyl Alcohol
Molecular Formula:   C7H8O3
Standard InCHIKey:  PUZSUVGRVHEUQO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
Canonical SMILES:  OCc1cc(O)ccc1O
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
NPO23190 Aspergillus parasiticus Species Aspergillaceae Eukaryota PMID[12027772]
NPO33084 geosmithia langdonii Species Bionectriaceae Eukaryota PMID[25084548]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT633 Organism Leishmania donovani Leishmania donovani IC50 = 8500 nM 21093119
NPT35 Others n.a. IC50 = 400 nM 18053715
NPT2 Others Unspecified IC50 < 50000 nM 18053715
NPT633 Organism Leishmania donovani Leishmania donovani IC90 = 10400 nM 19181530
NPT1 Others Radical scavenging activity IC50 = 1400 nM 22980217
NPT2 Others Unspecified IC50 = 2200 nM 22980217

  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 NPC88420 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
0.9368 High Similarity NPC130103
0.9348 High Similarity NPC29373
0.9341 High Similarity NPC47950
0.9341 High Similarity NPC312304
0.9278 High Similarity NPC130817
0.8969 High Similarity NPC174911
0.8958 High Similarity NPC152097
0.8958 High Similarity NPC475078
0.8911 High Similarity NPC241549
0.8911 High Similarity NPC169450
0.8866 High Similarity NPC260775
0.8812 High Similarity NPC474352
0.8812 High Similarity NPC66834
0.88 High Similarity NPC471350
0.8788 High Similarity NPC471228
0.8788 High Similarity NPC235762
0.8776 High Similarity NPC48730
0.8776 High Similarity NPC70677
0.8776 High Similarity NPC130756
0.8776 High Similarity NPC129373
0.8776 High Similarity NPC12931
0.8776 High Similarity NPC248396
0.8763 High Similarity NPC474073
0.875 High Similarity NPC302371
0.8713 High Similarity NPC67250
0.87 High Similarity NPC475225
0.8687 High Similarity NPC80800
0.8687 High Similarity NPC12221
0.8641 High Similarity NPC473524
0.8632 High Similarity NPC231150
0.86 High Similarity NPC233827
0.86 High Similarity NPC108497
0.8587 High Similarity NPC286904
0.8587 High Similarity NPC150837
0.8526 High Similarity NPC300478
0.8526 High Similarity NPC300017
0.8515 High Similarity NPC475580
0.8515 High Similarity NPC93831
0.8511 High Similarity NPC104216
0.8511 High Similarity NPC27974
0.8505 High Similarity NPC301321
0.85 High Similarity NPC477685
0.8495 Intermediate Similarity NPC155393
0.8462 Intermediate Similarity NPC316052
0.8462 Intermediate Similarity NPC98392
0.8454 Intermediate Similarity NPC245187
0.8447 Intermediate Similarity NPC233320
0.8431 Intermediate Similarity NPC47284
0.8416 Intermediate Similarity NPC269212
0.8416 Intermediate Similarity NPC168393
0.8404 Intermediate Similarity NPC307235
0.8404 Intermediate Similarity NPC407
0.84 Intermediate Similarity NPC294741
0.8396 Intermediate Similarity NPC228452
0.8381 Intermediate Similarity NPC471535
0.8351 Intermediate Similarity NPC138117
0.8351 Intermediate Similarity NPC325292
0.8351 Intermediate Similarity NPC295295
0.835 Intermediate Similarity NPC155072
0.835 Intermediate Similarity NPC54765
0.835 Intermediate Similarity NPC53740
0.8349 Intermediate Similarity NPC320864
0.8333 Intermediate Similarity NPC323810
0.8333 Intermediate Similarity NPC232165
0.8333 Intermediate Similarity NPC272029
0.8333 Intermediate Similarity NPC192
0.8333 Intermediate Similarity NPC102216
0.8318 Intermediate Similarity NPC261343
0.8317 Intermediate Similarity NPC110764
0.83 Intermediate Similarity NPC128723
0.83 Intermediate Similarity NPC131587
0.8283 Intermediate Similarity NPC283711
0.8283 Intermediate Similarity NPC259512
0.8283 Intermediate Similarity NPC312132
0.8269 Intermediate Similarity NPC61033
0.8269 Intermediate Similarity NPC320439
0.8269 Intermediate Similarity NPC305603
0.8252 Intermediate Similarity NPC292452
0.8241 Intermediate Similarity NPC470837
0.8241 Intermediate Similarity NPC197513
0.8218 Intermediate Similarity NPC10588
0.8218 Intermediate Similarity NPC166761
0.8218 Intermediate Similarity NPC72729
0.82 Intermediate Similarity NPC156313
0.82 Intermediate Similarity NPC6597
0.82 Intermediate Similarity NPC79241
0.82 Intermediate Similarity NPC291789
0.819 Intermediate Similarity NPC95344
0.8182 Intermediate Similarity NPC313650
0.8182 Intermediate Similarity NPC274678
0.8173 Intermediate Similarity NPC469913
0.8163 Intermediate Similarity NPC94139
0.8163 Intermediate Similarity NPC147284
0.8163 Intermediate Similarity NPC55903
0.8163 Intermediate Similarity NPC306884
0.8163 Intermediate Similarity NPC210497
0.8163 Intermediate Similarity NPC162314
0.8163 Intermediate Similarity NPC3358
0.8155 Intermediate Similarity NPC227458
0.8155 Intermediate Similarity NPC12278
0.8155 Intermediate Similarity NPC244513
0.8155 Intermediate Similarity NPC218879
0.8148 Intermediate Similarity NPC28784
0.8148 Intermediate Similarity NPC296144
0.8137 Intermediate Similarity NPC143659
0.8137 Intermediate Similarity NPC100340
0.8137 Intermediate Similarity NPC72947
0.8137 Intermediate Similarity NPC284011
0.8131 Intermediate Similarity NPC275627
0.8131 Intermediate Similarity NPC54373
0.8125 Intermediate Similarity NPC19680
0.8119 Intermediate Similarity NPC33675
0.8119 Intermediate Similarity NPC299762
0.8119 Intermediate Similarity NPC80027
0.8108 Intermediate Similarity NPC283616
0.8095 Intermediate Similarity NPC204901
0.8095 Intermediate Similarity NPC232523
0.8095 Intermediate Similarity NPC158253
0.8091 Intermediate Similarity NPC290470
0.8091 Intermediate Similarity NPC154256
0.8085 Intermediate Similarity NPC265146
0.8085 Intermediate Similarity NPC124436
0.8081 Intermediate Similarity NPC76938
0.8081 Intermediate Similarity NPC152415
0.8081 Intermediate Similarity NPC128062
0.8077 Intermediate Similarity NPC37802
0.8073 Intermediate Similarity NPC474114
0.8073 Intermediate Similarity NPC474050
0.8073 Intermediate Similarity NPC473931
0.8061 Intermediate Similarity NPC306074
0.8061 Intermediate Similarity NPC204210
0.8058 Intermediate Similarity NPC53051
0.8058 Intermediate Similarity NPC302219
0.8058 Intermediate Similarity NPC106396
0.8058 Intermediate Similarity NPC85479
0.8058 Intermediate Similarity NPC94351
0.8058 Intermediate Similarity NPC24404
0.8058 Intermediate Similarity NPC146798
0.8058 Intermediate Similarity NPC168303
0.8058 Intermediate Similarity NPC222522
0.8058 Intermediate Similarity NPC71002
0.8058 Intermediate Similarity NPC249828
0.8058 Intermediate Similarity NPC313030
0.8058 Intermediate Similarity NPC242342
0.8056 Intermediate Similarity NPC473521
0.8039 Intermediate Similarity NPC161571
0.8039 Intermediate Similarity NPC275053
0.8039 Intermediate Similarity NPC213730
0.8039 Intermediate Similarity NPC248573
0.8037 Intermediate Similarity NPC132720
0.8036 Intermediate Similarity NPC121866
0.8021 Intermediate Similarity NPC23167
0.802 Intermediate Similarity NPC315921
0.802 Intermediate Similarity NPC109955
0.8019 Intermediate Similarity NPC174981
0.8019 Intermediate Similarity NPC68260
0.8019 Intermediate Similarity NPC279887
0.8019 Intermediate Similarity NPC262365
0.8 Intermediate Similarity NPC248817
0.8 Intermediate Similarity NPC175313
0.8 Intermediate Similarity NPC201662
0.8 Intermediate Similarity NPC257182
0.8 Intermediate Similarity NPC474486
0.8 Intermediate Similarity NPC107522
0.8 Intermediate Similarity NPC246679
0.8 Intermediate Similarity NPC12640
0.8 Intermediate Similarity NPC32714
0.8 Intermediate Similarity NPC99836
0.7982 Intermediate Similarity NPC319803
0.7981 Intermediate Similarity NPC241891
0.7981 Intermediate Similarity NPC30506
0.798 Intermediate Similarity NPC271440
0.7963 Intermediate Similarity NPC77772
0.7963 Intermediate Similarity NPC228609
0.7963 Intermediate Similarity NPC470770
0.7963 Intermediate Similarity NPC266937
0.7961 Intermediate Similarity NPC166313
0.7961 Intermediate Similarity NPC40258
0.7961 Intermediate Similarity NPC137415
0.7961 Intermediate Similarity NPC252105
0.7961 Intermediate Similarity NPC147310
0.7961 Intermediate Similarity NPC91461
0.7961 Intermediate Similarity NPC11280
0.7961 Intermediate Similarity NPC294186
0.7961 Intermediate Similarity NPC24407
0.7961 Intermediate Similarity NPC192032
0.7961 Intermediate Similarity NPC7686
0.7944 Intermediate Similarity NPC282855
0.7944 Intermediate Similarity NPC202647
0.7944 Intermediate Similarity NPC19808
0.7944 Intermediate Similarity NPC26013
0.7944 Intermediate Similarity NPC33728
0.7941 Intermediate Similarity NPC78119
0.7941 Intermediate Similarity NPC51333
0.7941 Intermediate Similarity NPC216468
0.7941 Intermediate Similarity NPC132078
0.7938 Intermediate Similarity NPC113460
0.7938 Intermediate Similarity NPC25493
0.7921 Intermediate Similarity NPC202986
0.7917 Intermediate Similarity NPC197783

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC88420 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
0.8776 High Similarity NPD289 Clinical (unspecified phase)
0.8367 Intermediate Similarity NPD844 Approved
0.8283 Intermediate Similarity NPD288 Approved
0.8085 Intermediate Similarity NPD111 Approved
0.8039 Intermediate Similarity NPD1242 Phase 1
0.802 Intermediate Similarity NPD9273 Approved
0.7961 Intermediate Similarity NPD846 Approved
0.7961 Intermediate Similarity NPD940 Approved
0.7912 Intermediate Similarity NPD9088 Approved
0.783 Intermediate Similarity NPD968 Approved
0.7802 Intermediate Similarity NPD9294 Approved
0.78 Intermediate Similarity NPD845 Approved
0.7778 Intermediate Similarity NPD4750 Phase 3
0.7727 Intermediate Similarity NPD7635 Approved
0.7723 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7723 Intermediate Similarity NPD2934 Approved
0.7723 Intermediate Similarity NPD2933 Approved
0.7679 Intermediate Similarity NPD6671 Approved
0.7647 Intermediate Similarity NPD2859 Approved
0.7647 Intermediate Similarity NPD2860 Approved
0.7596 Intermediate Similarity NPD3020 Approved
0.7593 Intermediate Similarity NPD290 Approved
0.7589 Intermediate Similarity NPD9618 Approved
0.7589 Intermediate Similarity NPD9614 Approved
0.7476 Intermediate Similarity NPD1809 Phase 2
0.7473 Intermediate Similarity NPD9087 Approved
0.7431 Intermediate Similarity NPD2342 Discontinued
0.74 Intermediate Similarity NPD9295 Approved
0.7396 Intermediate Similarity NPD9089 Approved
0.7391 Intermediate Similarity NPD9613 Approved
0.7391 Intermediate Similarity NPD9616 Approved
0.7391 Intermediate Similarity NPD9615 Approved
0.7377 Intermediate Similarity NPD600 Approved
0.7377 Intermediate Similarity NPD596 Approved
0.7364 Intermediate Similarity NPD9266 Approved
0.7364 Intermediate Similarity NPD74 Approved
0.7339 Intermediate Similarity NPD1445 Approved
0.7339 Intermediate Similarity NPD1444 Approved
0.7328 Intermediate Similarity NPD316 Approved
0.7321 Intermediate Similarity NPD228 Approved
0.7297 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD3021 Approved
0.7297 Intermediate Similarity NPD3022 Approved
0.7292 Intermediate Similarity NPD9093 Approved
0.7288 Intermediate Similarity NPD3496 Discontinued
0.7273 Intermediate Similarity NPD9267 Approved
0.7273 Intermediate Similarity NPD9264 Approved
0.7273 Intermediate Similarity NPD9263 Approved
0.7232 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD9500 Approved
0.7203 Intermediate Similarity NPD9384 Approved
0.7203 Intermediate Similarity NPD9381 Approved
0.72 Intermediate Similarity NPD840 Approved
0.72 Intermediate Similarity NPD839 Approved
0.7179 Intermediate Similarity NPD1548 Phase 1
0.7179 Intermediate Similarity NPD3091 Approved
0.7155 Intermediate Similarity NPD9493 Approved
0.7154 Intermediate Similarity NPD2861 Phase 2
0.7143 Intermediate Similarity NPD1792 Phase 2
0.713 Intermediate Similarity NPD497 Approved
0.7105 Intermediate Similarity NPD9379 Approved
0.7105 Intermediate Similarity NPD9377 Approved
0.7083 Intermediate Similarity NPD1610 Phase 2
0.7083 Intermediate Similarity NPD1091 Approved
0.7043 Intermediate Similarity NPD498 Approved
0.7043 Intermediate Similarity NPD496 Approved
0.7043 Intermediate Similarity NPD495 Approved
0.7018 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD1613 Approved
0.7 Intermediate Similarity NPD9610 Approved
0.7 Intermediate Similarity NPD9608 Approved
0.6992 Remote Similarity NPD3094 Phase 2
0.6967 Remote Similarity NPD9622 Approved
0.6961 Remote Similarity NPD9094 Approved
0.6942 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6942 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6942 Remote Similarity NPD3092 Approved
0.6935 Remote Similarity NPD602 Approved
0.6935 Remote Similarity NPD859 Approved
0.6935 Remote Similarity NPD858 Approved
0.6935 Remote Similarity NPD599 Approved
0.6935 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6917 Remote Similarity NPD1778 Approved
0.6909 Remote Similarity NPD9261 Approved
0.6905 Remote Similarity NPD3027 Phase 3
0.6903 Remote Similarity NPD2684 Approved
0.6897 Remote Similarity NPD7159 Clinical (unspecified phase)
0.6891 Remote Similarity NPD1759 Phase 1
0.6891 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6885 Remote Similarity NPD2235 Phase 2
0.6885 Remote Similarity NPD2231 Phase 2
0.6855 Remote Similarity NPD1135 Approved
0.6855 Remote Similarity NPD1134 Approved
0.6855 Remote Similarity NPD1131 Approved
0.6855 Remote Similarity NPD1133 Approved
0.6855 Remote Similarity NPD1129 Approved
0.685 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6838 Remote Similarity NPD9281 Approved
0.6838 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6838 Remote Similarity NPD1793 Approved
0.6838 Remote Similarity NPD1791 Approved
0.6833 Remote Similarity NPD1357 Approved
0.6829 Remote Similarity NPD4749 Approved
0.6829 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6825 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6814 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6807 Remote Similarity NPD317 Approved
0.6807 Remote Similarity NPD16 Approved
0.6807 Remote Similarity NPD1758 Phase 1
0.6807 Remote Similarity NPD856 Approved
0.6807 Remote Similarity NPD318 Approved
0.6803 Remote Similarity NPD1201 Approved
0.68 Remote Similarity NPD9619 Approved
0.68 Remote Similarity NPD9620 Approved
0.68 Remote Similarity NPD9621 Approved
0.678 Remote Similarity NPD709 Approved
0.6777 Remote Similarity NPD3095 Discontinued
0.6777 Remote Similarity NPD4626 Approved
0.6774 Remote Similarity NPD6696 Suspended
0.6768 Remote Similarity NPD9250 Approved
0.6752 Remote Similarity NPD2229 Approved
0.6752 Remote Similarity NPD1398 Phase 1
0.6752 Remote Similarity NPD2234 Approved
0.6752 Remote Similarity NPD2228 Approved
0.6748 Remote Similarity NPD2233 Approved
0.6748 Remote Similarity NPD2232 Approved
0.6748 Remote Similarity NPD2230 Approved
0.6746 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6742 Remote Similarity NPD2935 Discontinued
0.6727 Remote Similarity NPD3028 Approved
0.6721 Remote Similarity NPD1980 Approved
0.6721 Remote Similarity NPD1981 Approved
0.6721 Remote Similarity NPD1983 Approved
0.6697 Remote Similarity NPD9495 Approved
0.6696 Remote Similarity NPD9244 Approved
0.6693 Remote Similarity NPD4908 Phase 1
0.6667 Remote Similarity NPD9073 Approved
0.6667 Remote Similarity NPD6405 Approved
0.6667 Remote Similarity NPD6407 Approved
0.6667 Remote Similarity NPD558 Phase 2
0.6667 Remote Similarity NPD821 Approved
0.6667 Remote Similarity NPD422 Phase 1
0.6667 Remote Similarity NPD7843 Approved
0.6641 Remote Similarity NPD2568 Approved
0.6641 Remote Similarity NPD4625 Phase 3
0.6639 Remote Similarity NPD2932 Approved
0.6639 Remote Similarity NPD2286 Discontinued
0.6639 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6639 Remote Similarity NPD7157 Approved
0.6639 Remote Similarity NPD4059 Approved
0.6639 Remote Similarity NPD3019 Approved
0.6615 Remote Similarity NPD2238 Phase 2
0.6613 Remote Similarity NPD9269 Phase 2
0.6612 Remote Similarity NPD9545 Approved
0.6612 Remote Similarity NPD1182 Approved
0.6604 Remote Similarity NPD9365 Approved
0.6589 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6589 Remote Similarity NPD601 Approved
0.6589 Remote Similarity NPD598 Approved
0.6589 Remote Similarity NPD597 Approved
0.6587 Remote Similarity NPD1470 Approved
0.6587 Remote Similarity NPD1164 Approved
0.6583 Remote Similarity NPD7340 Approved
0.6574 Remote Similarity NPD9296 Approved
0.6557 Remote Similarity NPD5691 Approved
0.6557 Remote Similarity NPD4093 Discontinued
0.6557 Remote Similarity NPD9268 Approved
0.6545 Remote Similarity NPD9611 Approved
0.6545 Remote Similarity NPD9096 Approved
0.6545 Remote Similarity NPD68 Approved
0.6545 Remote Similarity NPD9609 Approved
0.6545 Remote Similarity NPD9095 Approved
0.6545 Remote Similarity NPD9612 Approved
0.6545 Remote Similarity NPD9097 Approved
0.6542 Remote Similarity NPD9251 Approved
0.6538 Remote Similarity NPD1130 Approved
0.6538 Remote Similarity NPD1132 Approved
0.6538 Remote Similarity NPD1136 Approved
0.6535 Remote Similarity NPD3690 Phase 2
0.6535 Remote Similarity NPD6584 Phase 3
0.6535 Remote Similarity NPD3691 Phase 2
0.6532 Remote Similarity NPD1535 Discovery
0.6532 Remote Similarity NPD1611 Approved
0.6504 Remote Similarity NPD1751 Approved
0.6504 Remote Similarity NPD4589 Approved
0.65 Remote Similarity NPD255 Approved
0.65 Remote Similarity NPD256 Approved
0.6491 Remote Similarity NPD9697 Approved
0.6489 Remote Similarity NPD943 Approved
0.6489 Remote Similarity NPD4060 Phase 1
0.6489 Remote Similarity NPD3062 Approved
0.6489 Remote Similarity NPD3061 Approved
0.6489 Remote Similarity NPD3059 Approved
0.6484 Remote Similarity NPD1712 Approved
0.6484 Remote Similarity NPD5736 Approved
0.648 Remote Similarity NPD2562 Approved
0.648 Remote Similarity NPD1481 Phase 2
0.648 Remote Similarity NPD9717 Approved

Structure

External Identifiers

PubChem CID   188287
ChEMBL   CHEMBL448800
ZINC  

Physicochemical Properties

Molecular Weight:  140.05
ALogP:  -1.3693
MLogP:  1.9
XLogP:  0.279
# Rotatable Bonds:  4
Polar Surface Area:  60.69
# H-Bond Aceptor:  1
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  10

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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