Natural Product: NPC95309

Natural Product ID:  NPC95309
Common Name:   Methyl 2,4-Dihydroxybenzoate
IUPAC Name:   methyl 2,4-dihydroxybenzoate
Synonyms:   Methyl 2,4-Dihydroxybenzoate
Molecular Formula:   C8H8O4
Standard InCHIKey:  IIFCLXHRIYTHPV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
Canonical SMILES:  COC(=O)c1ccc(cc1O)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
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota TCM_Taiwan*
NPO5764 Ophioglossum vulgatum Species Ophioglossaceae Eukaryota TCMID*
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT331 Organism Ralstonia solanacearum Ralstonia solanacearum IZ = 32 mm 10.1584/jpestics.G10-84
NPT954 Individual Protein Carbonic anhydrase XIV Homo sapiens Ki = 860 nM 22668600
NPT949 Individual Protein Carbonic anhydrase XII Homo sapiens Ki = 950 nM 22668600
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 890 nM 22668600
NPT955 Individual Protein Carbonic anhydrase VII Homo sapiens Ki = 850 nM 22668600
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 760 nM 22668600
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 830 nM 22668600

  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 NPC95309 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
0.9675 High Similarity NPC42292
0.9675 High Similarity NPC307732
0.9512 High Similarity NPC293453
0.9286 High Similarity NPC189823
0.9286 High Similarity NPC219892
0.9244 High Similarity NPC241089
0.92 High Similarity NPC80694
0.92 High Similarity NPC186098
0.9187 High Similarity NPC6888
0.9141 High Similarity NPC153783
0.9127 High Similarity NPC8005
0.9127 High Similarity NPC78662
0.912 High Similarity NPC128428
0.912 High Similarity NPC305518
0.9076 High Similarity NPC128825
0.9076 High Similarity NPC131192
0.9015 High Similarity NPC52358
0.9008 High Similarity NPC161617
0.9 High Similarity NPC182496
0.9 High Similarity NPC180905
0.8992 High Similarity NPC257756
0.8992 High Similarity NPC129132
0.8992 High Similarity NPC212631
0.8992 High Similarity NPC205468
0.8992 High Similarity NPC87231
0.8984 High Similarity NPC198249
0.8976 High Similarity NPC69235
0.8976 High Similarity NPC212379
0.8939 High Similarity NPC33144
0.8939 High Similarity NPC478200
0.8931 High Similarity NPC235115
0.8931 High Similarity NPC158481
0.8926 High Similarity NPC209486
0.8926 High Similarity NPC94637
0.8926 High Similarity NPC27633
0.8926 High Similarity NPC94298
0.8926 High Similarity NPC40649
0.8923 High Similarity NPC192304
0.8923 High Similarity NPC175943
0.8923 High Similarity NPC139813
0.8923 High Similarity NPC337373
0.8923 High Similarity NPC188646
0.8923 High Similarity NPC175098
0.8923 High Similarity NPC56031
0.8923 High Similarity NPC242294
0.8923 High Similarity NPC312318
0.8923 High Similarity NPC263670
0.8923 High Similarity NPC472365
0.8915 High Similarity NPC308037
0.8915 High Similarity NPC64359
0.8915 High Similarity NPC262359
0.8915 High Similarity NPC313618
0.8906 High Similarity NPC185497
0.8906 High Similarity NPC12694
0.8881 High Similarity NPC478201
0.8881 High Similarity NPC472035
0.8872 High Similarity NPC92655
0.8871 High Similarity NPC67300
0.8864 High Similarity NPC135837
0.8864 High Similarity NPC194579
0.8864 High Similarity NPC70380
0.8855 High Similarity NPC286336
0.8855 High Similarity NPC164136
0.8852 High Similarity NPC328459
0.8852 High Similarity NPC90522
0.8828 High Similarity NPC230818
0.8828 High Similarity NPC60558
0.8824 High Similarity NPC223004
0.881 High Similarity NPC65041
0.881 High Similarity NPC262671
0.881 High Similarity NPC201728
0.8806 High Similarity NPC158472
0.8797 High Similarity NPC191835
0.8797 High Similarity NPC94248
0.8797 High Similarity NPC212693
0.879 High Similarity NPC267552
0.879 High Similarity NPC45438
0.879 High Similarity NPC115159
0.879 High Similarity NPC224273
0.879 High Similarity NPC73532
0.879 High Similarity NPC143427
0.879 High Similarity NPC19174
0.878 High Similarity NPC294037
0.878 High Similarity NPC72977
0.8779 High Similarity NPC82225
0.8779 High Similarity NPC20560
0.8779 High Similarity NPC294593
0.8779 High Similarity NPC159623
0.8779 High Similarity NPC144051
0.8779 High Similarity NPC18877
0.8779 High Similarity NPC28753
0.8779 High Similarity NPC204960
0.877 High Similarity NPC283844
0.8769 High Similarity NPC475589
0.8769 High Similarity NPC31872
0.8769 High Similarity NPC473584
0.876 High Similarity NPC84772
0.876 High Similarity NPC247779
0.8741 High Similarity NPC158634
0.8741 High Similarity NPC475730
0.8741 High Similarity NPC478217
0.8741 High Similarity NPC313123
0.8731 High Similarity NPC105456
0.8731 High Similarity NPC32360
0.8731 High Similarity NPC139634
0.8731 High Similarity NPC471819
0.8731 High Similarity NPC19622
0.8731 High Similarity NPC268052
0.8731 High Similarity NPC112789
0.873 High Similarity NPC255073
0.873 High Similarity NPC184219
0.8722 High Similarity NPC150399
0.8722 High Similarity NPC477242
0.8722 High Similarity NPC477243
0.8722 High Similarity NPC41461
0.8722 High Similarity NPC25287
0.8722 High Similarity NPC66349
0.8722 High Similarity NPC249606
0.8722 High Similarity NPC274109
0.8722 High Similarity NPC12165
0.8722 High Similarity NPC472367
0.8722 High Similarity NPC473391
0.8722 High Similarity NPC186838
0.8722 High Similarity NPC477244
0.8722 High Similarity NPC472364
0.8722 High Similarity NPC1486
0.8722 High Similarity NPC476333
0.8722 High Similarity NPC222633
0.8722 High Similarity NPC71256
0.8722 High Similarity NPC168105
0.8722 High Similarity NPC98115
0.872 High Similarity NPC309765
0.872 High Similarity NPC133909
0.872 High Similarity NPC32032
0.871 High Similarity NPC146642
0.871 High Similarity NPC149246
0.871 High Similarity NPC297186
0.8702 High Similarity NPC203817
0.8702 High Similarity NPC25937
0.8699 High Similarity NPC61779
0.8692 High Similarity NPC324482
0.8692 High Similarity NPC5515
0.8692 High Similarity NPC270369
0.8692 High Similarity NPC264145
0.8689 High Similarity NPC230349
0.8686 High Similarity NPC126882
0.8686 High Similarity NPC210966
0.8686 High Similarity NPC478203
0.8676 High Similarity NPC250755
0.8676 High Similarity NPC474385
0.8667 High Similarity NPC155205
0.8667 High Similarity NPC275903
0.8667 High Similarity NPC230902
0.8667 High Similarity NPC165172
0.8667 High Similarity NPC99441
0.8657 High Similarity NPC153979
0.8657 High Similarity NPC162680
0.8657 High Similarity NPC266597
0.8657 High Similarity NPC303644
0.8657 High Similarity NPC188879
0.8657 High Similarity NPC250266
0.8657 High Similarity NPC7013
0.8657 High Similarity NPC332594
0.8657 High Similarity NPC472602
0.8657 High Similarity NPC294409
0.8657 High Similarity NPC9121
0.8657 High Similarity NPC209560
0.8657 High Similarity NPC472419
0.8657 High Similarity NPC177307
0.8657 High Similarity NPC116632
0.8657 High Similarity NPC317119
0.8657 High Similarity NPC181124
0.8647 High Similarity NPC39426
0.8647 High Similarity NPC475955
0.8647 High Similarity NPC156092
0.8647 High Similarity NPC474726
0.8647 High Similarity NPC13575
0.8647 High Similarity NPC131039
0.8647 High Similarity NPC50455
0.8647 High Similarity NPC234560
0.864 High Similarity NPC242895
0.864 High Similarity NPC303737
0.864 High Similarity NPC215392
0.864 High Similarity NPC156139
0.8636 High Similarity NPC223457
0.8629 High Similarity NPC233282
0.8626 High Similarity NPC309717
0.8626 High Similarity NPC66384
0.8626 High Similarity NPC475008
0.8626 High Similarity NPC189106
0.8626 High Similarity NPC65060
0.8626 High Similarity NPC112192
0.8626 High Similarity NPC27490
0.8626 High Similarity NPC186097
0.8626 High Similarity NPC475009
0.8626 High Similarity NPC164236
0.8626 High Similarity NPC128348
0.8623 High Similarity NPC257558
0.8623 High Similarity NPC472034
0.8615 High Similarity NPC247477

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC95309 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
0.9076 High Similarity NPD9493 Approved
0.8926 High Similarity NPD9545 Approved
0.8915 High Similarity NPD1240 Approved
0.8779 High Similarity NPD1607 Approved
0.8731 High Similarity NPD970 Clinical (unspecified phase)
0.8647 High Similarity NPD1510 Phase 2
0.8561 High Similarity NPD230 Phase 1
0.8456 Intermediate Similarity NPD1549 Phase 2
0.8444 Intermediate Similarity NPD1551 Phase 2
0.8425 Intermediate Similarity NPD9717 Approved
0.8403 Intermediate Similarity NPD74 Approved
0.8403 Intermediate Similarity NPD9266 Approved
0.8382 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8382 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.8319 Intermediate Similarity NPD9263 Approved
0.8319 Intermediate Similarity NPD9264 Approved
0.8319 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.8319 Intermediate Similarity NPD9267 Approved
0.8286 Intermediate Similarity NPD6799 Approved
0.8231 Intermediate Similarity NPD1203 Approved
0.8138 Intermediate Similarity NPD7411 Suspended
0.8099 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8074 Intermediate Similarity NPD943 Approved
0.806 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8043 Intermediate Similarity NPD2935 Discontinued
0.8 Intermediate Similarity NPD9269 Phase 2
0.8 Intermediate Similarity NPD9281 Approved
0.7987 Intermediate Similarity NPD7075 Discontinued
0.7983 Intermediate Similarity NPD9261 Approved
0.7972 Intermediate Similarity NPD2532 Approved
0.7972 Intermediate Similarity NPD2534 Approved
0.7972 Intermediate Similarity NPD2533 Approved
0.7972 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7969 Intermediate Similarity NPD9268 Approved
0.7945 Intermediate Similarity NPD6599 Discontinued
0.7943 Intermediate Similarity NPD3750 Approved
0.7923 Intermediate Similarity NPD422 Phase 1
0.7914 Intermediate Similarity NPD2796 Approved
0.7905 Intermediate Similarity NPD7819 Suspended
0.7905 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7902 Intermediate Similarity NPD1511 Approved
0.7872 Intermediate Similarity NPD1243 Approved
0.7842 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7842 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7838 Intermediate Similarity NPD6801 Discontinued
0.7826 Intermediate Similarity NPD6651 Approved
0.7823 Intermediate Similarity NPD4380 Phase 2
0.782 Intermediate Similarity NPD1164 Approved
0.78 Intermediate Similarity NPD7768 Phase 2
0.7794 Intermediate Similarity NPD411 Approved
0.7793 Intermediate Similarity NPD1512 Approved
0.7761 Intermediate Similarity NPD1019 Discontinued
0.7754 Intermediate Similarity NPD447 Suspended
0.7748 Intermediate Similarity NPD3749 Approved
0.7746 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD920 Approved
0.7718 Intermediate Similarity NPD1934 Approved
0.7708 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD3882 Suspended
0.7677 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD2801 Approved
0.7667 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7664 Intermediate Similarity NPD3764 Approved
0.7662 Intermediate Similarity NPD6232 Discontinued
0.7647 Intermediate Similarity NPD6832 Phase 2
0.7632 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7622 Intermediate Similarity NPD2654 Approved
0.7622 Intermediate Similarity NPD2800 Approved
0.7619 Intermediate Similarity NPD5403 Approved
0.7616 Intermediate Similarity NPD3817 Phase 2
0.7616 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7609 Intermediate Similarity NPD520 Approved
0.7603 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD5401 Approved
0.7589 Intermediate Similarity NPD3748 Approved
0.7516 Intermediate Similarity NPD7473 Discontinued
0.7465 Intermediate Similarity NPD2799 Discontinued
0.7459 Intermediate Similarity NPD940 Approved
0.7459 Intermediate Similarity NPD846 Approved
0.7451 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD4628 Phase 3
0.7438 Intermediate Similarity NPD5953 Discontinued
0.7421 Intermediate Similarity NPD7286 Phase 2
0.7413 Intermediate Similarity NPD5406 Approved
0.7413 Intermediate Similarity NPD5408 Approved
0.7413 Intermediate Similarity NPD5405 Approved
0.7413 Intermediate Similarity NPD5404 Approved
0.741 Intermediate Similarity NPD1296 Phase 2
0.7376 Intermediate Similarity NPD1933 Approved
0.7376 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD2344 Approved
0.7355 Intermediate Similarity NPD919 Approved
0.7353 Intermediate Similarity NPD3225 Approved
0.7329 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD9494 Approved
0.7299 Intermediate Similarity NPD1470 Approved
0.7297 Intermediate Similarity NPD7390 Discontinued
0.7293 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD2313 Discontinued
0.7273 Intermediate Similarity NPD5402 Approved
0.7267 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD1201 Approved
0.725 Intermediate Similarity NPD3818 Discontinued
0.7246 Intermediate Similarity NPD2798 Approved
0.7233 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD6166 Phase 2
0.7222 Intermediate Similarity NPD7033 Discontinued
0.7222 Intermediate Similarity NPD4308 Phase 3
0.7218 Intermediate Similarity NPD1548 Phase 1
0.7215 Intermediate Similarity NPD5711 Approved
0.7215 Intermediate Similarity NPD5710 Approved
0.7208 Intermediate Similarity NPD1465 Phase 2
0.7206 Intermediate Similarity NPD1608 Approved
0.7205 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD7054 Approved
0.72 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD2797 Approved
0.7171 Intermediate Similarity NPD3226 Approved
0.7163 Intermediate Similarity NPD3268 Approved
0.7162 Intermediate Similarity NPD2309 Approved
0.7162 Intermediate Similarity NPD6190 Approved
0.716 Intermediate Similarity NPD7472 Approved
0.716 Intermediate Similarity NPD7074 Phase 3
0.7152 Intermediate Similarity NPD6959 Discontinued
0.7143 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD6797 Phase 2
0.7111 Intermediate Similarity NPD1778 Approved
0.7099 Intermediate Similarity NPD1241 Discontinued
0.7099 Intermediate Similarity NPD5844 Phase 1
0.708 Intermediate Similarity NPD1481 Phase 2
0.708 Intermediate Similarity NPD3972 Approved
0.7073 Intermediate Similarity NPD6559 Discontinued
0.7073 Intermediate Similarity NPD7251 Discontinued
0.7063 Intermediate Similarity NPD164 Approved
0.7059 Intermediate Similarity NPD9258 Approved
0.7059 Intermediate Similarity NPD9256 Approved
0.7051 Intermediate Similarity NPD4288 Approved
0.7031 Intermediate Similarity NPD1358 Approved
0.703 Intermediate Similarity NPD7808 Phase 3
0.7016 Intermediate Similarity NPD1238 Approved
0.7014 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD5124 Phase 1
0.7007 Intermediate Similarity NPD1535 Discovery
0.7007 Intermediate Similarity NPD2346 Discontinued
0.7007 Intermediate Similarity NPD1610 Phase 2
0.6985 Remote Similarity NPD17 Approved
0.6981 Remote Similarity NPD5494 Approved
0.698 Remote Similarity NPD7003 Approved
0.6963 Remote Similarity NPD1759 Phase 1
0.696 Remote Similarity NPD1242 Phase 1
0.6954 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6953 Remote Similarity NPD3134 Approved
0.6951 Remote Similarity NPD1729 Discontinued
0.6948 Remote Similarity NPD7458 Discontinued
0.6944 Remote Similarity NPD4307 Phase 2
0.6939 Remote Similarity NPD6099 Approved
0.6939 Remote Similarity NPD6100 Approved
0.6937 Remote Similarity NPD1247 Approved
0.6929 Remote Similarity NPD3266 Approved
0.6929 Remote Similarity NPD3267 Approved
0.6928 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6913 Remote Similarity NPD1652 Phase 2
0.6909 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6901 Remote Similarity NPD4908 Phase 1
0.6889 Remote Similarity NPD1758 Phase 1
0.6867 Remote Similarity NPD1196 Approved
0.6866 Remote Similarity NPD255 Approved
0.6866 Remote Similarity NPD256 Approved
0.6861 Remote Similarity NPD4626 Approved
0.6859 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6857 Remote Similarity NPD1283 Approved
0.6852 Remote Similarity NPD3926 Phase 2
0.6846 Remote Similarity NPD2182 Approved
0.6839 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6838 Remote Similarity NPD1894 Discontinued
0.6835 Remote Similarity NPD5353 Approved
0.6821 Remote Similarity NPD2354 Approved
0.6812 Remote Similarity NPD3847 Discontinued
0.6806 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6806 Remote Similarity NPD6798 Discontinued
0.6803 Remote Similarity NPD9279 Approved
0.68 Remote Similarity NPD1195 Approved
0.6797 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6791 Remote Similarity NPD690 Clinical (unspecified phase)
0.6784 Remote Similarity NPD4287 Approved
0.6774 Remote Similarity NPD1653 Approved
0.6766 Remote Similarity NPD6104 Discontinued
0.6753 Remote Similarity NPD2186 Approved
0.675 Remote Similarity NPD6971 Discontinued
0.6748 Remote Similarity NPD1202 Approved
0.6744 Remote Similarity NPD9697 Approved
0.6744 Remote Similarity NPD5048 Discontinued
0.6742 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6738 Remote Similarity NPD1876 Approved
0.6732 Remote Similarity NPD1543 Discontinued

Structure

External Identifiers

PubChem CID   16523
ChEMBL   CHEMBL486026
ZINC  

Physicochemical Properties

Molecular Weight:  168.04
ALogP:  -0.9094
MLogP:  1.9
XLogP:  1.411
# Rotatable Bonds:  5
Polar Surface Area:  66.76
# H-Bond Aceptor:  2
# 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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