Natural Product: NPC8005

Natural Product ID:  NPC8005
Common Name:   4-Hydroxy-2-Methoxybenzaldehyde
IUPAC Name:   4-hydroxy-2-methoxybenzaldehyde
Synonyms:  
Molecular Formula:   C8H8O3
Standard InCHIKey:  WBIZZNFQJPOKDK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8O3/c1-11-8-4-7(10)3-2-6(8)5-9/h2-5,10H,1H3
Canonical SMILES:  COc1cc(O)ccc1C=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
NPO23628 Imperata cylindrica Species Poaceae Eukaryota TCM_Taiwan*
NPO9721 Radix moghaniae philippinensis Species Lymnaeidae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified EC50 > 112219 nM PubChem BioAssay data set
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis EC50 > 112219 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29092.9 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 928.5 nM PubChem BioAssay data set
NPT1043 Individual Protein Glycoprotein hormones alpha chain Homo sapiens Potency 2818.4 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 NPC8005 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
1.0 High Similarity NPC78662
0.9597 High Similarity NPC186098
0.9597 High Similarity NPC80694
0.959 High Similarity NPC255073
0.9444 High Similarity NPC307732
0.9444 High Similarity NPC42292
0.9385 High Similarity NPC222633
0.9365 High Similarity NPC60558
0.936 High Similarity NPC128428
0.936 High Similarity NPC305518
0.9297 High Similarity NPC308037
0.9297 High Similarity NPC64359
0.9297 High Similarity NPC313618
0.9291 High Similarity NPC185497
0.9286 High Similarity NPC293453
0.9231 High Similarity NPC164136
0.9225 High Similarity NPC257756
0.9225 High Similarity NPC212631
0.9225 High Similarity NPC129132
0.9225 High Similarity NPC205468
0.9225 High Similarity NPC87231
0.9213 High Similarity NPC212379
0.9213 High Similarity NPC69235
0.9154 High Similarity NPC472365
0.9154 High Similarity NPC263670
0.9154 High Similarity NPC188646
0.9154 High Similarity NPC242294
0.9154 High Similarity NPC175098
0.9154 High Similarity NPC192304
0.9154 High Similarity NPC56031
0.9154 High Similarity NPC312318
0.9154 High Similarity NPC139813
0.9154 High Similarity NPC337373
0.9147 High Similarity NPC262359
0.9127 High Similarity NPC95309
0.9098 High Similarity NPC471620
0.9091 High Similarity NPC240593
0.9084 High Similarity NPC286336
0.9077 High Similarity NPC203817
0.9062 High Similarity NPC230818
0.9048 High Similarity NPC65041
0.9037 High Similarity NPC299154
0.9023 High Similarity NPC7013
0.9023 High Similarity NPC162680
0.9023 High Similarity NPC116632
0.9023 High Similarity NPC303644
0.9023 High Similarity NPC181124
0.9023 High Similarity NPC209560
0.9023 High Similarity NPC294409
0.9023 High Similarity NPC188879
0.9016 High Similarity NPC283844
0.9015 High Similarity NPC39426
0.9015 High Similarity NPC234560
0.9008 High Similarity NPC82225
0.9008 High Similarity NPC18877
0.9008 High Similarity NPC204960
0.9008 High Similarity NPC223457
0.9008 High Similarity NPC20560
0.9008 High Similarity NPC159623
0.9008 High Similarity NPC144051
0.9008 High Similarity NPC294593
0.9008 High Similarity NPC28753
0.9 High Similarity NPC475589
0.9 High Similarity NPC65060
0.9 High Similarity NPC473584
0.9 High Similarity NPC31872
0.8992 High Similarity NPC247779
0.8992 High Similarity NPC84772
0.8968 High Similarity NPC6888
0.8955 High Similarity NPC278323
0.8955 High Similarity NPC309154
0.8955 High Similarity NPC279668
0.8955 High Similarity NPC188947
0.8955 High Similarity NPC99333
0.8955 High Similarity NPC12175
0.8955 High Similarity NPC124269
0.8955 High Similarity NPC280284
0.8955 High Similarity NPC55162
0.8955 High Similarity NPC90665
0.8947 High Similarity NPC41461
0.8947 High Similarity NPC477242
0.8947 High Similarity NPC168105
0.8947 High Similarity NPC477243
0.8947 High Similarity NPC477244
0.8947 High Similarity NPC25287
0.8947 High Similarity NPC66349
0.8947 High Similarity NPC12165
0.8947 High Similarity NPC476333
0.8947 High Similarity NPC98115
0.8947 High Similarity NPC1486
0.8947 High Similarity NPC472367
0.8947 High Similarity NPC187826
0.8947 High Similarity NPC235428
0.8947 High Similarity NPC186838
0.8947 High Similarity NPC87545
0.8947 High Similarity NPC472364
0.8947 High Similarity NPC249606
0.8947 High Similarity NPC274109
0.8947 High Similarity NPC150399
0.8947 High Similarity NPC473391
0.8939 High Similarity NPC236974
0.8939 High Similarity NPC144027
0.8931 High Similarity NPC25937
0.8931 High Similarity NPC103105
0.8923 High Similarity NPC5515
0.8923 High Similarity NPC250057
0.8923 High Similarity NPC324482
0.8923 High Similarity NPC270369
0.8889 High Similarity NPC137009
0.8889 High Similarity NPC49242
0.8889 High Similarity NPC470211
0.8889 High Similarity NPC295384
0.8881 High Similarity NPC84585
0.8881 High Similarity NPC472419
0.8881 High Similarity NPC317119
0.8881 High Similarity NPC275055
0.8881 High Similarity NPC250266
0.8881 High Similarity NPC212767
0.8881 High Similarity NPC476480
0.8881 High Similarity NPC153979
0.8881 High Similarity NPC266597
0.8881 High Similarity NPC290291
0.8872 High Similarity NPC84699
0.8872 High Similarity NPC151113
0.8872 High Similarity NPC156092
0.8872 High Similarity NPC131039
0.8872 High Similarity NPC60667
0.8872 High Similarity NPC13575
0.8864 High Similarity NPC57601
0.8855 High Similarity NPC189106
0.8855 High Similarity NPC475008
0.8855 High Similarity NPC186097
0.8855 High Similarity NPC475009
0.8855 High Similarity NPC309717
0.8855 High Similarity NPC66384
0.8855 High Similarity NPC112192
0.8855 High Similarity NPC128348
0.8855 High Similarity NPC164236
0.8855 High Similarity NPC27490
0.8846 High Similarity NPC12694
0.8846 High Similarity NPC469929
0.8824 High Similarity NPC144118
0.8824 High Similarity NPC326109
0.8824 High Similarity NPC48624
0.8824 High Similarity NPC101366
0.8824 High Similarity NPC213659
0.8824 High Similarity NPC219917
0.8824 High Similarity NPC80962
0.8824 High Similarity NPC259166
0.8824 High Similarity NPC204985
0.8824 High Similarity NPC172250
0.8824 High Similarity NPC215311
0.8815 High Similarity NPC21350
0.8815 High Similarity NPC472460
0.8815 High Similarity NPC329225
0.8815 High Similarity NPC147686
0.8815 High Similarity NPC25427
0.8815 High Similarity NPC472368
0.8806 High Similarity NPC231772
0.8806 High Similarity NPC234133
0.8806 High Similarity NPC213603
0.8806 High Similarity NPC240147
0.8806 High Similarity NPC135837
0.8806 High Similarity NPC473887
0.8806 High Similarity NPC193792
0.8806 High Similarity NPC29353
0.8806 High Similarity NPC47815
0.8806 High Similarity NPC470397
0.8806 High Similarity NPC470398
0.8806 High Similarity NPC124784
0.8806 High Similarity NPC127447
0.8806 High Similarity NPC194281
0.8806 High Similarity NPC121243
0.8806 High Similarity NPC156910
0.8797 High Similarity NPC172262
0.8797 High Similarity NPC125920
0.8797 High Similarity NPC182496
0.8797 High Similarity NPC180905
0.8797 High Similarity NPC103842
0.879 High Similarity NPC161617
0.8788 High Similarity NPC10971
0.878 High Similarity NPC230349
0.8769 High Similarity NPC211120
0.8759 High Similarity NPC268204
0.8759 High Similarity NPC3188
0.8759 High Similarity NPC321980
0.8759 High Similarity NPC55832
0.8759 High Similarity NPC26051
0.8759 High Similarity NPC469404
0.8759 High Similarity NPC470089
0.8759 High Similarity NPC52789
0.8759 High Similarity NPC470087
0.875 High Similarity NPC473076
0.875 High Similarity NPC329203
0.875 High Similarity NPC150648
0.875 High Similarity NPC274784
0.875 High Similarity NPC477956
0.875 High Similarity NPC310135
0.875 High Similarity NPC283429
0.875 High Similarity NPC23257

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC8005 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
0.9297 High Similarity NPD1240 Approved
0.9154 High Similarity NPD1607 Approved
0.9015 High Similarity NPD1510 Phase 2
0.8815 High Similarity NPD1549 Phase 2
0.8741 High Similarity NPD1550 Clinical (unspecified phase)
0.8741 High Similarity NPD1552 Clinical (unspecified phase)
0.8667 High Similarity NPD1551 Phase 2
0.854 High Similarity NPD970 Clinical (unspecified phase)
0.8413 Intermediate Similarity NPD9545 Approved
0.84 Intermediate Similarity NPD9493 Approved
0.8394 Intermediate Similarity NPD2796 Approved
0.831 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8286 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.8239 Intermediate Similarity NPD6799 Approved
0.8231 Intermediate Similarity NPD9717 Approved
0.8182 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8151 Intermediate Similarity NPD4380 Phase 2
0.8112 Intermediate Similarity NPD1511 Approved
0.8095 Intermediate Similarity NPD7411 Suspended
0.806 Intermediate Similarity NPD9494 Approved
0.8045 Intermediate Similarity NPD1203 Approved
0.8043 Intermediate Similarity NPD6651 Approved
0.8042 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.8041 Intermediate Similarity NPD1934 Approved
0.8015 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD3882 Suspended
0.8 Intermediate Similarity NPD1512 Approved
0.7987 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7971 Intermediate Similarity NPD230 Phase 1
0.7947 Intermediate Similarity NPD7075 Discontinued
0.7945 Intermediate Similarity NPD920 Approved
0.7933 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD2534 Approved
0.7931 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD2532 Approved
0.7931 Intermediate Similarity NPD2533 Approved
0.7905 Intermediate Similarity NPD6599 Discontinued
0.7879 Intermediate Similarity NPD422 Phase 1
0.7872 Intermediate Similarity NPD2935 Discontinued
0.7867 Intermediate Similarity NPD7819 Suspended
0.7867 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7867 Intermediate Similarity NPD2801 Approved
0.7832 Intermediate Similarity NPD2800 Approved
0.7832 Intermediate Similarity NPD1243 Approved
0.7832 Intermediate Similarity NPD2654 Approved
0.7829 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD6801 Discontinued
0.7778 Intermediate Similarity NPD3750 Approved
0.777 Intermediate Similarity NPD943 Approved
0.7763 Intermediate Similarity NPD7768 Phase 2
0.776 Intermediate Similarity NPD9266 Approved
0.776 Intermediate Similarity NPD74 Approved
0.7721 Intermediate Similarity NPD1019 Discontinued
0.771 Intermediate Similarity NPD1548 Phase 1
0.7708 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD2344 Approved
0.768 Intermediate Similarity NPD9263 Approved
0.768 Intermediate Similarity NPD9267 Approved
0.768 Intermediate Similarity NPD9264 Approved
0.768 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7643 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7626 Intermediate Similarity NPD411 Approved
0.7612 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7609 Intermediate Similarity NPD6832 Phase 2
0.7597 Intermediate Similarity NPD3749 Approved
0.7597 Intermediate Similarity NPD1241 Discontinued
0.7589 Intermediate Similarity NPD447 Suspended
0.7584 Intermediate Similarity NPD5403 Approved
0.7582 Intermediate Similarity NPD3817 Phase 2
0.7568 Intermediate Similarity NPD5401 Approved
0.7552 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7552 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD919 Approved
0.7532 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD6166 Phase 2
0.7532 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD6232 Discontinued
0.7483 Intermediate Similarity NPD2309 Approved
0.7481 Intermediate Similarity NPD1610 Phase 2
0.7464 Intermediate Similarity NPD2798 Approved
0.7452 Intermediate Similarity NPD6959 Discontinued
0.7452 Intermediate Similarity NPD1247 Approved
0.7438 Intermediate Similarity NPD3818 Discontinued
0.7431 Intermediate Similarity NPD3748 Approved
0.7426 Intermediate Similarity NPD3972 Approved
0.7419 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7415 Intermediate Similarity NPD4628 Phase 3
0.7407 Intermediate Similarity NPD5953 Discontinued
0.7391 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD7286 Phase 2
0.7391 Intermediate Similarity NPD7054 Approved
0.7375 Intermediate Similarity NPD7473 Discontinued
0.7362 Intermediate Similarity NPD6559 Discontinued
0.736 Intermediate Similarity NPD9261 Approved
0.7346 Intermediate Similarity NPD1729 Discontinued
0.7346 Intermediate Similarity NPD7472 Approved
0.7346 Intermediate Similarity NPD7074 Phase 3
0.7343 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD2799 Discontinued
0.7301 Intermediate Similarity NPD6797 Phase 2
0.7299 Intermediate Similarity NPD9269 Phase 2
0.728 Intermediate Similarity NPD846 Approved
0.728 Intermediate Similarity NPD940 Approved
0.7278 Intermediate Similarity NPD5494 Approved
0.7273 Intermediate Similarity NPD9281 Approved
0.7266 Intermediate Similarity NPD1164 Approved
0.726 Intermediate Similarity NPD6100 Approved
0.726 Intermediate Similarity NPD6099 Approved
0.7259 Intermediate Similarity NPD9268 Approved
0.7256 Intermediate Similarity NPD7251 Discontinued
0.7254 Intermediate Similarity NPD1296 Phase 2
0.7244 Intermediate Similarity NPD5402 Approved
0.7234 Intermediate Similarity NPD4908 Phase 1
0.7222 Intermediate Similarity NPD1933 Approved
0.7212 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD7808 Phase 3
0.7206 Intermediate Similarity NPD1778 Approved
0.7194 Intermediate Similarity NPD3225 Approved
0.7192 Intermediate Similarity NPD7033 Discontinued
0.7188 Intermediate Similarity NPD5711 Approved
0.7188 Intermediate Similarity NPD5710 Approved
0.7181 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD1608 Approved
0.7164 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2797 Approved
0.7133 Intermediate Similarity NPD2313 Discontinued
0.7133 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD1201 Approved
0.7083 Intermediate Similarity NPD520 Approved
0.7075 Intermediate Similarity NPD4308 Phase 3
0.7073 Intermediate Similarity NPD5844 Phase 1
0.7071 Intermediate Similarity NPD1876 Approved
0.707 Intermediate Similarity NPD1465 Phase 2
0.7054 Intermediate Similarity NPD3134 Approved
0.7048 Intermediate Similarity NPD6104 Discontinued
0.7039 Intermediate Similarity NPD7390 Discontinued
0.7037 Intermediate Similarity NPD3926 Phase 2
0.7034 Intermediate Similarity NPD3140 Approved
0.7034 Intermediate Similarity NPD3142 Approved
0.7032 Intermediate Similarity NPD3226 Approved
0.7021 Intermediate Similarity NPD1470 Approved
0.7014 Intermediate Similarity NPD3268 Approved
0.7014 Intermediate Similarity NPD3764 Approved
0.7 Intermediate Similarity NPD1358 Approved
0.7 Intermediate Similarity NPD290 Approved
0.6993 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6986 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6986 Remote Similarity NPD5124 Phase 1
0.698 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6957 Remote Similarity NPD17 Approved
0.6954 Remote Similarity NPD7003 Approved
0.6944 Remote Similarity NPD3027 Phase 3
0.6934 Remote Similarity NPD1894 Discontinued
0.6929 Remote Similarity NPD1481 Phase 2
0.6923 Remote Similarity NPD7458 Discontinued
0.6918 Remote Similarity NPD4288 Approved
0.6918 Remote Similarity NPD2296 Approved
0.6918 Remote Similarity NPD1613 Approved
0.6918 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6887 Remote Similarity NPD1652 Phase 2
0.6886 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6879 Remote Similarity NPD4749 Approved
0.6879 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6875 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6867 Remote Similarity NPD2346 Discontinued
0.6857 Remote Similarity NPD1535 Discovery
0.6853 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6835 Remote Similarity NPD4626 Approved
0.6835 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6831 Remote Similarity NPD1283 Approved
0.6818 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6813 Remote Similarity NPD5353 Approved
0.6806 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6803 Remote Similarity NPD4307 Phase 2
0.68 Remote Similarity NPD4360 Phase 2
0.68 Remote Similarity NPD5408 Approved
0.68 Remote Similarity NPD5405 Approved
0.68 Remote Similarity NPD5406 Approved
0.68 Remote Similarity NPD4363 Phase 3
0.68 Remote Similarity NPD5404 Approved
0.6797 Remote Similarity NPD1242 Phase 1
0.6794 Remote Similarity NPD968 Approved
0.6791 Remote Similarity NPD228 Approved
0.6783 Remote Similarity NPD3266 Approved
0.6783 Remote Similarity NPD3267 Approved
0.6781 Remote Similarity NPD6798 Discontinued
0.6781 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6774 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6774 Remote Similarity NPD4661 Approved
0.6774 Remote Similarity NPD4662 Approved
0.6761 Remote Similarity NPD4362 Clinical (unspecified phase)
0.6761 Remote Similarity NPD4361 Phase 2
0.6755 Remote Similarity NPD1471 Phase 3
0.6752 Remote Similarity NPD1653 Approved
0.675 Remote Similarity NPD5760 Phase 2
0.675 Remote Similarity NPD5761 Phase 2

Structure

External Identifiers

PubChem CID   519541
ChEMBL   CHEMBL1309669
ZINC  

Physicochemical Properties

Molecular Weight:  152.05
ALogP:  -0.7045
MLogP:  2.01
XLogP:  1.04
# Rotatable Bonds:  4
Polar Surface Area:  46.53
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  11

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs