Natural Product: NPC304747

Natural Product ID:  NPC304747
Common Name:   3,4,5-Trimethoxybenzaldehyde
IUPAC Name:   3,4,5-trimethoxybenzaldehyde
Synonyms:  
Molecular Formula:   C10H12O4
Standard InCHIKey:  OPHQOIGEOHXOGX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
Canonical SMILES:  COc1cc(C=O)cc(c1OC)OC
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
NPO29575 Ardisiae japonicae herba NA NA NA TCMSP*
NPO28777 Ardisiae japonicae NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens CC50 > 1500000 nM 25847765

  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 NPC304747 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
0.9453 High Similarity NPC274613
0.9453 High Similarity NPC38101
0.9375 High Similarity NPC237330
0.9365 High Similarity NPC299010
0.9308 High Similarity NPC474274
0.9308 High Similarity NPC157944
0.9297 High Similarity NPC288743
0.918 High Similarity NPC295317
0.9077 High Similarity NPC155098
0.9008 High Similarity NPC208760
0.8963 High Similarity NPC299154
0.8898 High Similarity NPC154275
0.8881 High Similarity NPC4796
0.8872 High Similarity NPC125417
0.8872 High Similarity NPC25305
0.8872 High Similarity NPC110899
0.8872 High Similarity NPC112068
0.8872 High Similarity NPC95679
0.8864 High Similarity NPC143649
0.8819 High Similarity NPC473626
0.8806 High Similarity NPC470962
0.872 High Similarity NPC225245
0.8692 High Similarity NPC150809
0.8686 High Similarity NPC28326
0.8682 High Similarity NPC117237
0.8682 High Similarity NPC203719
0.8667 High Similarity NPC207516
0.8667 High Similarity NPC44573
0.8667 High Similarity NPC46947
0.8661 High Similarity NPC108545
0.8629 High Similarity NPC166591
0.8626 High Similarity NPC285776
0.8594 High Similarity NPC255073
0.8551 High Similarity NPC185607
0.8551 High Similarity NPC312256
0.854 High Similarity NPC50823
0.854 High Similarity NPC207418
0.8527 High Similarity NPC120066
0.8527 High Similarity NPC271985
0.8516 High Similarity NPC474691
0.85 High Similarity NPC213482
0.8492 Intermediate Similarity NPC222175
0.8489 Intermediate Similarity NPC476054
0.8485 Intermediate Similarity NPC298268
0.8478 Intermediate Similarity NPC58229
0.8478 Intermediate Similarity NPC110419
0.845 Intermediate Similarity NPC30216
0.8444 Intermediate Similarity NPC139519
0.844 Intermediate Similarity NPC120924
0.844 Intermediate Similarity NPC195919
0.844 Intermediate Similarity NPC216314
0.8438 Intermediate Similarity NPC288238
0.8433 Intermediate Similarity NPC1321
0.8433 Intermediate Similarity NPC283823
0.8433 Intermediate Similarity NPC156124
0.8433 Intermediate Similarity NPC304929
0.8433 Intermediate Similarity NPC159418
0.8429 Intermediate Similarity NPC207732
0.8429 Intermediate Similarity NPC27106
0.8429 Intermediate Similarity NPC293201
0.8429 Intermediate Similarity NPC182842
0.8421 Intermediate Similarity NPC264145
0.8409 Intermediate Similarity NPC153547
0.8385 Intermediate Similarity NPC173608
0.838 Intermediate Similarity NPC294972
0.8369 Intermediate Similarity NPC471590
0.8369 Intermediate Similarity NPC224687
0.8369 Intermediate Similarity NPC136278
0.8361 Intermediate Similarity NPC54626
0.8361 Intermediate Similarity NPC57879
0.8359 Intermediate Similarity NPC310373
0.8358 Intermediate Similarity NPC111888
0.8357 Intermediate Similarity NPC119663
0.8347 Intermediate Similarity NPC165386
0.8322 Intermediate Similarity NPC474903
0.8321 Intermediate Similarity NPC127604
0.831 Intermediate Similarity NPC231013
0.831 Intermediate Similarity NPC165389
0.831 Intermediate Similarity NPC143903
0.831 Intermediate Similarity NPC12377
0.831 Intermediate Similarity NPC226987
0.8309 Intermediate Similarity NPC18646
0.8308 Intermediate Similarity NPC145134
0.8298 Intermediate Similarity NPC142165
0.8298 Intermediate Similarity NPC113089
0.8286 Intermediate Similarity NPC29536
0.8279 Intermediate Similarity NPC179309
0.8271 Intermediate Similarity NPC78662
0.8271 Intermediate Similarity NPC8005
0.8264 Intermediate Similarity NPC69430
0.8264 Intermediate Similarity NPC473091
0.8264 Intermediate Similarity NPC264550
0.8264 Intermediate Similarity NPC200060
0.8264 Intermediate Similarity NPC139293
0.8264 Intermediate Similarity NPC195763
0.8264 Intermediate Similarity NPC142876
0.8264 Intermediate Similarity NPC264289
0.8264 Intermediate Similarity NPC333691
0.8264 Intermediate Similarity NPC40290
0.8261 Intermediate Similarity NPC325625
0.8258 Intermediate Similarity NPC286683
0.8258 Intermediate Similarity NPC32163
0.8258 Intermediate Similarity NPC16651
0.8252 Intermediate Similarity NPC205522
0.8252 Intermediate Similarity NPC93034
0.8252 Intermediate Similarity NPC119660
0.8252 Intermediate Similarity NPC470511
0.8252 Intermediate Similarity NPC125449
0.8252 Intermediate Similarity NPC474999
0.8252 Intermediate Similarity NPC472885
0.8252 Intermediate Similarity NPC188074
0.8248 Intermediate Similarity NPC156892
0.8244 Intermediate Similarity NPC27352
0.8244 Intermediate Similarity NPC65041
0.8239 Intermediate Similarity NPC9370
0.8239 Intermediate Similarity NPC296575
0.8239 Intermediate Similarity NPC287495
0.8239 Intermediate Similarity NPC157133
0.8239 Intermediate Similarity NPC472917
0.8231 Intermediate Similarity NPC238810
0.8227 Intermediate Similarity NPC254659
0.8227 Intermediate Similarity NPC70853
0.8227 Intermediate Similarity NPC9966
0.8227 Intermediate Similarity NPC134975
0.8227 Intermediate Similarity NPC287722
0.8222 Intermediate Similarity NPC50763
0.8222 Intermediate Similarity NPC153453
0.8211 Intermediate Similarity NPC203924
0.8207 Intermediate Similarity NPC239363
0.8207 Intermediate Similarity NPC62354
0.8207 Intermediate Similarity NPC156953
0.8194 Intermediate Similarity NPC203747
0.8194 Intermediate Similarity NPC63256
0.8194 Intermediate Similarity NPC10304
0.8194 Intermediate Similarity NPC194653
0.8194 Intermediate Similarity NPC80710
0.8194 Intermediate Similarity NPC139364
0.8194 Intermediate Similarity NPC287395
0.8194 Intermediate Similarity NPC183655
0.8194 Intermediate Similarity NPC254702
0.8182 Intermediate Similarity NPC14958
0.8182 Intermediate Similarity NPC283002
0.8182 Intermediate Similarity NPC110639
0.8182 Intermediate Similarity NPC40818
0.8182 Intermediate Similarity NPC215932
0.8182 Intermediate Similarity NPC302408
0.8182 Intermediate Similarity NPC106461
0.8169 Intermediate Similarity NPC275278
0.8169 Intermediate Similarity NPC105213
0.816 Intermediate Similarity NPC252004
0.8156 Intermediate Similarity NPC284556
0.8156 Intermediate Similarity NPC301178
0.8151 Intermediate Similarity NPC262623
0.8151 Intermediate Similarity NPC151425
0.8151 Intermediate Similarity NPC75695
0.8151 Intermediate Similarity NPC45291
0.8151 Intermediate Similarity NPC19980
0.8151 Intermediate Similarity NPC31363
0.8138 Intermediate Similarity NPC238366
0.8138 Intermediate Similarity NPC102003
0.8138 Intermediate Similarity NPC92722
0.8129 Intermediate Similarity NPC239943
0.8129 Intermediate Similarity NPC233780
0.8125 Intermediate Similarity NPC30647
0.8125 Intermediate Similarity NPC61871
0.8125 Intermediate Similarity NPC299923
0.8125 Intermediate Similarity NPC85233
0.8125 Intermediate Similarity NPC117463
0.8125 Intermediate Similarity NPC55557
0.8116 Intermediate Similarity NPC471182
0.8112 Intermediate Similarity NPC474446
0.8112 Intermediate Similarity NPC165512
0.8106 Intermediate Similarity NPC58279
0.8106 Intermediate Similarity NPC300326
0.8102 Intermediate Similarity NPC144662
0.8102 Intermediate Similarity NPC45404
0.8099 Intermediate Similarity NPC471417
0.8095 Intermediate Similarity NPC100263
0.8095 Intermediate Similarity NPC269451
0.8095 Intermediate Similarity NPC220540
0.8095 Intermediate Similarity NPC216769
0.8095 Intermediate Similarity NPC105827
0.8095 Intermediate Similarity NPC35763
0.8095 Intermediate Similarity NPC131266
0.8095 Intermediate Similarity NPC209487
0.8095 Intermediate Similarity NPC153008
0.8095 Intermediate Similarity NPC121522
0.8095 Intermediate Similarity NPC310661
0.8095 Intermediate Similarity NPC257648
0.8095 Intermediate Similarity NPC100971
0.8095 Intermediate Similarity NPC291802
0.8095 Intermediate Similarity NPC477231
0.8095 Intermediate Similarity NPC181209
0.8095 Intermediate Similarity NPC245382
0.8095 Intermediate Similarity NPC148497
0.8085 Intermediate Similarity NPC46180
0.8082 Intermediate Similarity NPC189270
0.8082 Intermediate Similarity NPC179183
0.8082 Intermediate Similarity NPC472279
0.8082 Intermediate Similarity NPC472884

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC304747 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
0.8682 High Similarity NPD9494 Approved
0.8433 Intermediate Similarity NPD230 Phase 1
0.8125 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7987 Intermediate Similarity NPD5353 Approved
0.7961 Intermediate Similarity NPD1247 Approved
0.7947 Intermediate Similarity NPD919 Approved
0.7933 Intermediate Similarity NPD3882 Suspended
0.7852 Intermediate Similarity NPD1934 Approved
0.7846 Intermediate Similarity NPD9268 Approved
0.7829 Intermediate Similarity NPD5536 Phase 2
0.78 Intermediate Similarity NPD2801 Approved
0.7778 Intermediate Similarity NPD5494 Approved
0.7748 Intermediate Similarity NPD3817 Phase 2
0.7744 Intermediate Similarity NPD9269 Phase 2
0.773 Intermediate Similarity NPD1510 Phase 2
0.7698 Intermediate Similarity NPD1240 Approved
0.7697 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7676 Intermediate Similarity NPD2796 Approved
0.7671 Intermediate Similarity NPD1511 Approved
0.7643 Intermediate Similarity NPD447 Suspended
0.7628 Intermediate Similarity NPD5242 Approved
0.7612 Intermediate Similarity NPD2981 Phase 2
0.7589 Intermediate Similarity NPD1607 Approved
0.7568 Intermediate Similarity NPD1512 Approved
0.7566 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD2983 Phase 2
0.7556 Intermediate Similarity NPD2982 Phase 2
0.7551 Intermediate Similarity NPD6799 Approved
0.755 Intermediate Similarity NPD6385 Approved
0.755 Intermediate Similarity NPD6386 Approved
0.7517 Intermediate Similarity NPD920 Approved
0.7516 Intermediate Similarity NPD3926 Phase 2
0.75 Intermediate Similarity NPD9545 Approved
0.7452 Intermediate Similarity NPD6232 Discontinued
0.7451 Intermediate Similarity NPD1465 Phase 2
0.7448 Intermediate Similarity NPD1549 Phase 2
0.7447 Intermediate Similarity NPD943 Approved
0.7432 Intermediate Similarity NPD4357 Discontinued
0.7431 Intermediate Similarity NPD1551 Phase 2
0.7426 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7385 Intermediate Similarity NPD1241 Discontinued
0.7383 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD3818 Discontinued
0.7365 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD6166 Phase 2
0.7357 Intermediate Similarity NPD3027 Phase 3
0.7338 Intermediate Similarity NPD3018 Phase 2
0.7329 Intermediate Similarity NPD5844 Phase 1
0.7323 Intermediate Similarity NPD1358 Approved
0.7315 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD7473 Discontinued
0.7305 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD2654 Approved
0.7279 Intermediate Similarity NPD1243 Approved
0.7273 Intermediate Similarity NPD1933 Approved
0.7267 Intermediate Similarity NPD2534 Approved
0.7267 Intermediate Similarity NPD2533 Approved
0.7267 Intermediate Similarity NPD2532 Approved
0.7255 Intermediate Similarity NPD6599 Discontinued
0.7255 Intermediate Similarity NPD4380 Phase 2
0.7241 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD3748 Approved
0.723 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.723 Intermediate Similarity NPD4628 Phase 3
0.7226 Intermediate Similarity NPD7819 Suspended
0.7226 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD3972 Approved
0.7222 Intermediate Similarity NPD7054 Approved
0.7178 Intermediate Similarity NPD7472 Approved
0.7178 Intermediate Similarity NPD7074 Phase 3
0.7161 Intermediate Similarity NPD37 Approved
0.7153 Intermediate Similarity NPD3705 Approved
0.7152 Intermediate Similarity NPD3688 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD3146 Approved
0.7134 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD17 Approved
0.7121 Intermediate Similarity NPD5283 Phase 1
0.7099 Intermediate Similarity NPD228 Approved
0.7089 Intermediate Similarity NPD7075 Discontinued
0.7086 Intermediate Similarity NPD5297 Approved
0.7078 Intermediate Similarity NPD824 Approved
0.7067 Intermediate Similarity NPD6190 Approved
0.7051 Intermediate Similarity NPD6801 Discontinued
0.7048 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD7808 Phase 3
0.7034 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7032 Intermediate Similarity NPD1337 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD6797 Phase 2
0.7025 Intermediate Similarity NPD4967 Phase 2
0.7025 Intermediate Similarity NPD4966 Approved
0.7025 Intermediate Similarity NPD4965 Approved
0.7021 Intermediate Similarity NPD1019 Discontinued
0.7 Intermediate Similarity NPD1876 Approved
0.7 Intermediate Similarity NPD3750 Approved
0.6988 Remote Similarity NPD7251 Discontinued
0.6987 Remote Similarity NPD7411 Suspended
0.6981 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6978 Remote Similarity NPD9717 Approved
0.6978 Remote Similarity NPD1608 Approved
0.6977 Remote Similarity NPD3134 Approved
0.6972 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6966 Remote Similarity NPD1613 Approved
0.6966 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6962 Remote Similarity NPD5402 Approved
0.6959 Remote Similarity NPD2935 Discontinued
0.6957 Remote Similarity NPD7199 Phase 2
0.6944 Remote Similarity NPD1296 Phase 2
0.6937 Remote Similarity NPD6234 Discontinued
0.6933 Remote Similarity NPD2800 Approved
0.6933 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6928 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6928 Remote Similarity NPD5401 Approved
0.6923 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6832 Phase 2
0.6918 Remote Similarity NPD5019 Clinical (unspecified phase)
0.6903 Remote Similarity NPD1653 Approved
0.6892 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6886 Remote Similarity NPD7685 Pre-registration
0.6871 Remote Similarity NPD6651 Approved
0.6871 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6855 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6855 Remote Similarity NPD5977 Approved
0.6855 Remote Similarity NPD5978 Approved
0.6849 Remote Similarity NPD3140 Approved
0.6849 Remote Similarity NPD3142 Approved
0.6846 Remote Similarity NPD3539 Phase 1
0.6842 Remote Similarity NPD2219 Phase 1
0.6839 Remote Similarity NPD5403 Approved
0.6839 Remote Similarity NPD3473 Clinical (unspecified phase)
0.6838 Remote Similarity NPD9493 Approved
0.6828 Remote Similarity NPD411 Approved
0.6824 Remote Similarity NPD6111 Discontinued
0.6812 Remote Similarity NPD1651 Approved
0.6812 Remote Similarity NPD1357 Approved
0.68 Remote Similarity NPD3540 Phase 1
0.6794 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6792 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6786 Remote Similarity NPD422 Phase 1
0.6786 Remote Similarity NPD6559 Discontinued
0.6786 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6786 Remote Similarity NPD1281 Approved
0.6776 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6772 Remote Similarity NPD5090 Approved
0.6772 Remote Similarity NPD5089 Approved
0.6772 Remote Similarity NPD6873 Phase 2
0.6763 Remote Similarity NPD1778 Approved
0.6748 Remote Similarity NPD6959 Discontinued
0.6733 Remote Similarity NPD6099 Approved
0.6733 Remote Similarity NPD6100 Approved
0.6732 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6732 Remote Similarity NPD3887 Approved
0.6727 Remote Similarity NPD2403 Approved
0.6713 Remote Similarity NPD1203 Approved
0.6708 Remote Similarity NPD7768 Phase 2
0.669 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6689 Remote Similarity NPD2353 Approved
0.6689 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6687 Remote Similarity NPD4585 Approved
0.6667 Remote Similarity NPD2186 Approved
0.6667 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3749 Approved
0.6667 Remote Similarity NPD4110 Phase 3
0.6647 Remote Similarity NPD7228 Approved
0.6647 Remote Similarity NPD2163 Approved
0.6643 Remote Similarity NPD1283 Approved
0.6628 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6627 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6624 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6623 Remote Similarity NPD2438 Suspended
0.6622 Remote Similarity NPD4307 Phase 2
0.6619 Remote Similarity NPD1548 Phase 1
0.6607 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6606 Remote Similarity NPD5711 Approved
0.6606 Remote Similarity NPD5710 Approved
0.66 Remote Similarity NPD743 Approved
0.6599 Remote Similarity NPD3764 Approved
0.6581 Remote Similarity NPD7124 Phase 2
0.6579 Remote Similarity NPD2344 Approved
0.6579 Remote Similarity NPD1471 Phase 3
0.6571 Remote Similarity NPD5691 Approved
0.6564 Remote Similarity NPD6971 Discontinued
0.6561 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6556 Remote Similarity NPD2799 Discontinued
0.6556 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6552 Remote Similarity NPD2798 Approved
0.6549 Remote Similarity NPD1610 Phase 2
0.6548 Remote Similarity NPD2822 Clinical (unspecified phase)
0.6548 Remote Similarity NPD3751 Discontinued
0.6541 Remote Similarity NPD7458 Discontinued
0.6529 Remote Similarity NPD5953 Discontinued
0.6516 Remote Similarity NPD2354 Approved
0.651 Remote Similarity NPD2979 Phase 3
0.65 Remote Similarity NPD6876 Approved
0.65 Remote Similarity NPD6875 Approved

Structure

External Identifiers

PubChem CID   6858
ChEMBL   CHEMBL3577781
ZINC  

Physicochemical Properties

Molecular Weight:  196.07
ALogP:  -0.3478
MLogP:  2.12
XLogP:  1.115
# Rotatable Bonds:  7
Polar Surface Area:  44.76
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  14

Download Data

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