Natural Product: NPC122235

Natural Product ID:  NPC122235
Common Name:   3,7-Dimethylocta-1,6-Dien-3-Yl 2-Aminobenzoate
IUPAC Name:   3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
Synonyms:  
Molecular Formula:   C17H23NO2
Standard InCHIKey:  WHIJSULEEDNKPD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3
Canonical SMILES:  C=CC(OC(=O)c1ccccc1N)(CCC=C(C)C)C
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
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23454028]
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 43541.3 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 NPC122235 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
0.9504 High Similarity NPC226794
0.8779 High Similarity NPC173295
0.871 High Similarity NPC130931
0.8284 Intermediate Similarity NPC253476
0.8043 Intermediate Similarity NPC181527
0.8043 Intermediate Similarity NPC319645
0.7969 Intermediate Similarity NPC229353
0.7951 Intermediate Similarity NPC172170
0.7846 Intermediate Similarity NPC150323
0.7801 Intermediate Similarity NPC43477
0.7721 Intermediate Similarity NPC477432
0.7714 Intermediate Similarity NPC159722
0.7704 Intermediate Similarity NPC72473
0.7704 Intermediate Similarity NPC58827
0.7704 Intermediate Similarity NPC307437
0.7667 Intermediate Similarity NPC325497
0.7655 Intermediate Similarity NPC259678
0.7556 Intermediate Similarity NPC205946
0.7465 Intermediate Similarity NPC43218
0.7444 Intermediate Similarity NPC279385
0.7444 Intermediate Similarity NPC179605
0.7388 Intermediate Similarity NPC103292
0.7339 Intermediate Similarity NPC301943
0.7339 Intermediate Similarity NPC474365
0.7329 Intermediate Similarity NPC308197
0.7295 Intermediate Similarity NPC35448
0.7295 Intermediate Similarity NPC78701
0.7286 Intermediate Similarity NPC314098
0.7244 Intermediate Similarity NPC189116
0.7241 Intermediate Similarity NPC242933
0.7236 Intermediate Similarity NPC146351
0.7214 Intermediate Similarity NPC194562
0.7213 Intermediate Similarity NPC249912
0.7213 Intermediate Similarity NPC92754
0.7213 Intermediate Similarity NPC276775
0.7192 Intermediate Similarity NPC316202
0.719 Intermediate Similarity NPC130398
0.7163 Intermediate Similarity NPC316746
0.7163 Intermediate Similarity NPC231382
0.7154 Intermediate Similarity NPC225060
0.7152 Intermediate Similarity NPC241392
0.7122 Intermediate Similarity NPC314278
0.7115 Intermediate Similarity NPC27904
0.7111 Intermediate Similarity NPC291962
0.7111 Intermediate Similarity NPC177684
0.7103 Intermediate Similarity NPC316574
0.7086 Intermediate Similarity NPC242000
0.708 Intermediate Similarity NPC39818
0.708 Intermediate Similarity NPC26285
0.7059 Intermediate Similarity NPC112373
0.7059 Intermediate Similarity NPC161956
0.7059 Intermediate Similarity NPC258531
0.7054 Intermediate Similarity NPC469636
0.7047 Intermediate Similarity NPC190945
0.704 Intermediate Similarity NPC70624
0.7027 Intermediate Similarity NPC472241
0.7027 Intermediate Similarity NPC301702
0.7007 Intermediate Similarity NPC181526
0.7007 Intermediate Similarity NPC472243
0.7007 Intermediate Similarity NPC314252
0.7006 Intermediate Similarity NPC93653
0.7 Intermediate Similarity NPC250476
0.7 Intermediate Similarity NPC470971
0.6993 Remote Similarity NPC314223
0.698 Remote Similarity NPC314287
0.6977 Remote Similarity NPC476129
0.6977 Remote Similarity NPC476205
0.6977 Remote Similarity NPC476206
0.6977 Remote Similarity NPC476207
0.6977 Remote Similarity NPC198205
0.6977 Remote Similarity NPC476212
0.6977 Remote Similarity NPC476257
0.6977 Remote Similarity NPC259791
0.6977 Remote Similarity NPC476256
0.6977 Remote Similarity NPC21483
0.6974 Remote Similarity NPC237649
0.6974 Remote Similarity NPC300596
0.6962 Remote Similarity NPC257763
0.696 Remote Similarity NPC118343
0.696 Remote Similarity NPC203925
0.6957 Remote Similarity NPC268534
0.6953 Remote Similarity NPC209632
0.6953 Remote Similarity NPC269457
0.6951 Remote Similarity NPC9475
0.6947 Remote Similarity NPC476003
0.6936 Remote Similarity NPC108804
0.6936 Remote Similarity NPC476218
0.6929 Remote Similarity NPC472244
0.6929 Remote Similarity NPC470343
0.6923 Remote Similarity NPC10251
0.6923 Remote Similarity NPC474364
0.6923 Remote Similarity NPC17417
0.6906 Remote Similarity NPC254698
0.6905 Remote Similarity NPC42211
0.6901 Remote Similarity NPC209389
0.6899 Remote Similarity NPC30594
0.6899 Remote Similarity NPC37622
0.6897 Remote Similarity NPC198390
0.689 Remote Similarity NPC8467
0.6887 Remote Similarity NPC472242
0.6884 Remote Similarity NPC257490
0.6875 Remote Similarity NPC299582
0.6875 Remote Similarity NPC114594
0.6875 Remote Similarity NPC38262
0.687 Remote Similarity NPC93084
0.687 Remote Similarity NPC251854
0.687 Remote Similarity NPC196246
0.687 Remote Similarity NPC214067
0.6867 Remote Similarity NPC283810
0.6859 Remote Similarity NPC114808
0.6857 Remote Similarity NPC112752
0.6857 Remote Similarity NPC311054
0.685 Remote Similarity NPC188895
0.6846 Remote Similarity NPC56493
0.6846 Remote Similarity NPC37584
0.6842 Remote Similarity NPC128368
0.6832 Remote Similarity NPC182131
0.6821 Remote Similarity NPC323798
0.6818 Remote Similarity NPC107828
0.6818 Remote Similarity NPC474157
0.6818 Remote Similarity NPC305912
0.6818 Remote Similarity NPC1082
0.6818 Remote Similarity NPC144691
0.6818 Remote Similarity NPC90358
0.6809 Remote Similarity NPC325013
0.6805 Remote Similarity NPC49184
0.6794 Remote Similarity NPC269023
0.6794 Remote Similarity NPC83628
0.6794 Remote Similarity NPC265407
0.6794 Remote Similarity NPC99846
0.6791 Remote Similarity NPC307651
0.6788 Remote Similarity NPC84347
0.6786 Remote Similarity NPC470317
0.6769 Remote Similarity NPC119271
0.6767 Remote Similarity NPC270699
0.6767 Remote Similarity NPC82899
0.6759 Remote Similarity NPC23908
0.6744 Remote Similarity NPC31786
0.6742 Remote Similarity NPC136573
0.6742 Remote Similarity NPC174099
0.6742 Remote Similarity NPC176371
0.6741 Remote Similarity NPC210092
0.6719 Remote Similarity NPC45613
0.6716 Remote Similarity NPC161611
0.6704 Remote Similarity NPC475223
0.6692 Remote Similarity NPC210089
0.6688 Remote Similarity NPC315829
0.6667 Remote Similarity NPC153053
0.6667 Remote Similarity NPC474363
0.6667 Remote Similarity NPC89886
0.6667 Remote Similarity NPC318107
0.6667 Remote Similarity NPC246983
0.6667 Remote Similarity NPC475448
0.6667 Remote Similarity NPC85613
0.6667 Remote Similarity NPC98416
0.6646 Remote Similarity NPC293458
0.6644 Remote Similarity NPC281104
0.6642 Remote Similarity NPC321852
0.6639 Remote Similarity NPC173443
0.6627 Remote Similarity NPC28368
0.6626 Remote Similarity NPC471652
0.6621 Remote Similarity NPC472245
0.662 Remote Similarity NPC192533
0.6609 Remote Similarity NPC138370
0.6601 Remote Similarity NPC130797
0.6593 Remote Similarity NPC272524
0.6593 Remote Similarity NPC474176
0.659 Remote Similarity NPC477998
0.6587 Remote Similarity NPC471743
0.6569 Remote Similarity NPC149691
0.6568 Remote Similarity NPC475685
0.6567 Remote Similarity NPC260818
0.6566 Remote Similarity NPC177261
0.6566 Remote Similarity NPC191310
0.6566 Remote Similarity NPC73280
0.6562 Remote Similarity NPC61013
0.6562 Remote Similarity NPC123241
0.656 Remote Similarity NPC261181
0.6554 Remote Similarity NPC316104
0.6554 Remote Similarity NPC162417
0.6552 Remote Similarity NPC313293
0.655 Remote Similarity NPC471742
0.655 Remote Similarity NPC203635
0.6544 Remote Similarity NPC308744
0.6541 Remote Similarity NPC85493
0.6538 Remote Similarity NPC60679
0.6536 Remote Similarity NPC241263
0.6535 Remote Similarity NPC253423
0.6533 Remote Similarity NPC287358
0.6529 Remote Similarity NPC472163
0.6528 Remote Similarity NPC322433
0.6522 Remote Similarity NPC285192
0.6522 Remote Similarity NPC193410
0.6519 Remote Similarity NPC474314
0.6519 Remote Similarity NPC158282
0.6516 Remote Similarity NPC470579
0.6512 Remote Similarity NPC282103
0.6512 Remote Similarity NPC322621
0.6504 Remote Similarity NPC220893
0.6503 Remote Similarity NPC204867

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC122235 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
0.8594 High Similarity NPD9567 Approved
0.8594 High Similarity NPD553 Approved
0.8594 High Similarity NPD552 Approved
0.8309 Intermediate Similarity NPD3170 Approved
0.8261 Intermediate Similarity NPD6414 Clinical (unspecified phase)
0.8239 Intermediate Similarity NPD2737 Clinical (unspecified phase)
0.8207 Intermediate Similarity NPD2672 Discontinued
0.8043 Intermediate Similarity NPD1110 Approved
0.8043 Intermediate Similarity NPD1109 Approved
0.8043 Intermediate Similarity NPD1626 Approved
0.7959 Intermediate Similarity NPD2836 Approved
0.7846 Intermediate Similarity NPD9272 Approved
0.7842 Intermediate Similarity NPD2670 Approved
0.7817 Intermediate Similarity NPD1625 Approved
0.7793 Intermediate Similarity NPD4888 Discontinued
0.7746 Intermediate Similarity NPD1189 Approved
0.7687 Intermediate Similarity NPD1574 Approved
0.7671 Intermediate Similarity NPD7528 Approved
0.7603 Intermediate Similarity NPD1801 Approved
0.7603 Intermediate Similarity NPD1802 Approved
0.7533 Intermediate Similarity NPD3684 Discontinued
0.7482 Intermediate Similarity NPD9471 Clinical (unspecified phase)
0.745 Intermediate Similarity NPD1230 Approved
0.7383 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD1340 Discontinued
0.7325 Intermediate Similarity NPD2821 Approved
0.7303 Intermediate Similarity NPD1092 Approved
0.7303 Intermediate Similarity NPD1093 Approved
0.7299 Intermediate Similarity NPD2199 Approved
0.7299 Intermediate Similarity NPD2198 Approved
0.7255 Intermediate Similarity NPD1208 Approved
0.7255 Intermediate Similarity NPD1211 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD1531 Approved
0.7246 Intermediate Similarity NPD1593 Approved
0.7154 Intermediate Similarity NPD9508 Approved
0.7107 Intermediate Similarity NPD2681 Approved
0.7107 Intermediate Similarity NPD2247 Approved
0.7107 Intermediate Similarity NPD2680 Approved
0.7107 Intermediate Similarity NPD2249 Approved
0.7103 Intermediate Similarity NPD9279 Approved
0.7103 Intermediate Similarity NPD1532 Approved
0.7099 Intermediate Similarity NPD181 Approved
0.7086 Intermediate Similarity NPD4161 Discontinued
0.7081 Intermediate Similarity NPD2246 Approved
0.7081 Intermediate Similarity NPD2248 Approved
0.7075 Intermediate Similarity NPD9275 Approved
0.7075 Intermediate Similarity NPD9274 Approved
0.7075 Intermediate Similarity NPD9278 Suspended
0.7075 Intermediate Similarity NPD9276 Approved
0.707 Intermediate Similarity NPD1210 Approved
0.7067 Intermediate Similarity NPD4041 Approved
0.7047 Intermediate Similarity NPD2435 Approved
0.7032 Intermediate Similarity NPD2366 Approved
0.7027 Intermediate Similarity NPD168 Phase 1
0.7027 Intermediate Similarity NPD2923 Approved
0.7027 Intermediate Similarity NPD167 Phase 2
0.7027 Intermediate Similarity NPD9277 Approved
0.7027 Intermediate Similarity NPD75 Approved
0.7025 Intermediate Similarity NPD955 Approved
0.7007 Intermediate Similarity NPD9693 Approved
0.7007 Intermediate Similarity NPD9692 Approved
0.6993 Remote Similarity NPD3502 Discovery
0.6968 Remote Similarity NPD1514 Discontinued
0.696 Remote Similarity NPD1238 Approved
0.6959 Remote Similarity NPD9477 Approved
0.6957 Remote Similarity NPD518 Clinical (unspecified phase)
0.6954 Remote Similarity NPD4607 Approved
0.6948 Remote Similarity NPD3399 Approved
0.6947 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6933 Remote Similarity NPD2387 Approved
0.6923 Remote Similarity NPD2182 Approved
0.6908 Remote Similarity NPD3352 Approved
0.6903 Remote Similarity NPD5086 Approved
0.6897 Remote Similarity NPD5184 Approved
0.6897 Remote Similarity NPD5182 Approved
0.6897 Remote Similarity NPD3373 Approved
0.6897 Remote Similarity NPD5185 Approved
0.6887 Remote Similarity NPD6185 Discontinued
0.6849 Remote Similarity NPD9694 Discovery
0.6845 Remote Similarity NPD7546 Discontinued
0.6828 Remote Similarity NPD1874 Clinical (unspecified phase)
0.6818 Remote Similarity NPD4513 Discontinued
0.6803 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6797 Remote Similarity NPD6758 Approved
0.679 Remote Similarity NPD2034 Discontinued
0.6755 Remote Similarity NPD1195 Approved
0.6748 Remote Similarity NPD5183 Approved
0.6748 Remote Similarity NPD5186 Approved
0.6744 Remote Similarity NPD164 Approved
0.6738 Remote Similarity NPD182 Clinical (unspecified phase)
0.6731 Remote Similarity NPD2948 Discontinued
0.6714 Remote Similarity NPD6287 Discontinued
0.6711 Remote Similarity NPD1196 Approved
0.669 Remote Similarity NPD486 Clinical (unspecified phase)
0.6688 Remote Similarity NPD2512 Phase 3
0.6667 Remote Similarity NPD5997 Discontinued
0.6667 Remote Similarity NPD7670 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9257 Approved
0.6667 Remote Similarity NPD476 Approved
0.6667 Remote Similarity NPD6637 Approved
0.6667 Remote Similarity NPD9259 Approved
0.6644 Remote Similarity NPD2567 Approved
0.6644 Remote Similarity NPD2569 Approved
0.6643 Remote Similarity NPD797 Clinical (unspecified phase)
0.6643 Remote Similarity NPD1079 Discontinued
0.6627 Remote Similarity NPD5466 Approved
0.6627 Remote Similarity NPD5919 Clinical (unspecified phase)
0.6626 Remote Similarity NPD1559 Discontinued
0.6622 Remote Similarity NPD2791 Discontinued
0.662 Remote Similarity NPD1640 Clinical (unspecified phase)
0.662 Remote Similarity NPD9539 Approved
0.662 Remote Similarity NPD9541 Approved
0.6617 Remote Similarity NPD5239 Approved
0.6617 Remote Similarity NPD5237 Approved
0.6617 Remote Similarity NPD5235 Approved
0.6617 Remote Similarity NPD5236 Approved
0.6617 Remote Similarity NPD5240 Approved
0.6609 Remote Similarity NPD5042 Phase 1
0.66 Remote Similarity NPD1655 Clinical (unspecified phase)
0.6599 Remote Similarity NPD1527 Phase 2
0.6584 Remote Similarity NPD4311 Approved
0.6581 Remote Similarity NPD1543 Discontinued
0.6567 Remote Similarity NPD2201 Approved
0.6564 Remote Similarity NPD5430 Discontinued
0.6562 Remote Similarity NPD3812 Clinical (unspecified phase)
0.6562 Remote Similarity NPD212 Discontinued
0.656 Remote Similarity NPD1202 Approved
0.6552 Remote Similarity NPD5928 Phase 1
0.6548 Remote Similarity NPD3965 Phase 1
0.6536 Remote Similarity NPD2820 Phase 3
0.6528 Remote Similarity NPD9540 Approved
0.6525 Remote Similarity NPD1124 Approved
0.6525 Remote Similarity NPD1123 Approved
0.6522 Remote Similarity NPD7114 Clinical (unspecified phase)
0.6513 Remote Similarity NPD7083 Clinical (unspecified phase)
0.651 Remote Similarity NPD1228 Phase 2
0.6503 Remote Similarity NPD8008 Approved
0.6503 Remote Similarity NPD661 Approved
0.6503 Remote Similarity NPD8007 Approved
0.6503 Remote Similarity NPD655 Approved
0.6503 Remote Similarity NPD657 Approved
0.6503 Remote Similarity NPD660 Approved
0.65 Remote Similarity NPD6571 Approved
0.65 Remote Similarity NPD6570 Approved
0.6486 Remote Similarity NPD1541 Approved
0.6485 Remote Similarity NPD6457 Approved
0.6481 Remote Similarity NPD7244 Discontinued
0.6471 Remote Similarity NPD2607 Approved
0.6471 Remote Similarity NPD2365 Approved
0.6467 Remote Similarity NPD1207 Approved
0.6467 Remote Similarity NPD1206 Approved
0.6463 Remote Similarity NPD6039 Approved
0.6463 Remote Similarity NPD3252 Approved
0.6458 Remote Similarity NPD5667 Approved
0.6452 Remote Similarity NPD9258 Approved
0.6452 Remote Similarity NPD9256 Approved
0.6432 Remote Similarity NPD2510 Approved
0.6432 Remote Similarity NPD2509 Approved
0.6429 Remote Similarity NPD2359 Approved
0.6425 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6424 Remote Similarity NPD4077 Clinical (unspecified phase)
0.6423 Remote Similarity NPD1371 Approved
0.6423 Remote Similarity NPD1373 Approved
0.6423 Remote Similarity NPD1374 Approved
0.6423 Remote Similarity NPD1370 Approved
0.642 Remote Similarity NPD2842 Clinical (unspecified phase)
0.6412 Remote Similarity NPD8304 Clinical (unspecified phase)
0.6405 Remote Similarity NPD7611 Approved
0.6398 Remote Similarity NPD4506 Discontinued
0.6397 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6395 Remote Similarity NPD2919 Clinical (unspecified phase)
0.6395 Remote Similarity NPD2918 Clinical (unspecified phase)
0.6393 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6391 Remote Similarity NPD2361 Approved
0.6386 Remote Similarity NPD2037 Approved
0.6384 Remote Similarity NPD4302 Clinical (unspecified phase)
0.6384 Remote Similarity NPD7570 Approved
0.6384 Remote Similarity NPD7569 Approved
0.6379 Remote Similarity NPD3154 Approved
0.6379 Remote Similarity NPD3153 Approved
0.6377 Remote Similarity NPD690 Clinical (unspecified phase)
0.6376 Remote Similarity NPD2950 Approved
0.6376 Remote Similarity NPD441 Approved
0.6376 Remote Similarity NPD2949 Approved
0.637 Remote Similarity NPD698 Approved
0.637 Remote Similarity NPD701 Approved
0.6364 Remote Similarity NPD7035 Approved
0.6364 Remote Similarity NPD7036 Phase 3
0.6359 Remote Similarity NPD3947 Discontinued
0.6358 Remote Similarity NPD1654 Clinical (unspecified phase)
0.6358 Remote Similarity NPD6998 Discontinued
0.6351 Remote Similarity NPD1190 Approved
0.6347 Remote Similarity NPD2369 Discontinued
0.6346 Remote Similarity NPD6017 Discontinued
0.6345 Remote Similarity NPD1036 Approved
0.634 Remote Similarity NPD1209 Approved
0.634 Remote Similarity NPD1205 Approved
0.6331 Remote Similarity NPD255 Approved
0.6331 Remote Similarity NPD256 Approved
0.6327 Remote Similarity NPD662 Approved

Structure

External Identifiers

PubChem CID   23535
ChEMBL   CHEMBL3185660
ZINC  

Physicochemical Properties

Molecular Weight:  273.17
ALogP:  2.0885
MLogP:  3
XLogP:  4.931
# Rotatable Bonds:  11
Polar Surface Area:  52.32
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  20

Download Data

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