Natural Product: NPC263455

Natural Product ID:  NPC263455
Common Name:   Pyridinebetaine A
IUPAC Name:   1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate
Synonyms:  
Molecular Formula:   C8H9NO3
Standard InCHIKey:  NMLHUTLOFSMVHP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H9NO3/c10-5-4-9-3-1-2-7(6-9)8(11)12/h1-3,6,10H,4-5H2
Canonical SMILES:  OCC[n+]1cccc(c1)C(=O)[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
NPO27799 Agelas dispar Species Agelasidae Eukaryota PMID[9748394]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 3.5 ug/ml 24020806
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 5 ug/ml 12027753

  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 NPC263455 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
0.9521 High Similarity NPC312860
0.9306 High Similarity NPC159630
0.9306 High Similarity NPC230085
0.9241 High Similarity NPC167400
0.9128 High Similarity NPC107287
0.8986 High Similarity NPC112741
0.8938 High Similarity NPC317010
0.8645 High Similarity NPC113812
0.8519 High Similarity NPC476419
0.8447 Intermediate Similarity NPC273532
0.8435 Intermediate Similarity NPC29702
0.8378 Intermediate Similarity NPC114310
0.8221 Intermediate Similarity NPC249614
0.8207 Intermediate Similarity NPC471589
0.8138 Intermediate Similarity NPC165370
0.8107 Intermediate Similarity NPC207851
0.8037 Intermediate Similarity NPC41717
0.7949 Intermediate Similarity NPC302159
0.7891 Intermediate Similarity NPC212125
0.7867 Intermediate Similarity NPC322488
0.7865 Intermediate Similarity NPC59033
0.7778 Intermediate Similarity NPC213914
0.7778 Intermediate Similarity NPC79223
0.777 Intermediate Similarity NPC306397
0.7765 Intermediate Similarity NPC164340
0.7764 Intermediate Similarity NPC209362
0.7709 Intermediate Similarity NPC329024
0.7707 Intermediate Similarity NPC471323
0.7669 Intermediate Similarity NPC138018
0.7667 Intermediate Similarity NPC317672
0.7667 Intermediate Similarity NPC320748
0.7667 Intermediate Similarity NPC324245
0.7614 Intermediate Similarity NPC44354
0.7609 Intermediate Similarity NPC12944
0.7609 Intermediate Similarity NPC25442
0.7598 Intermediate Similarity NPC135950
0.7597 Intermediate Similarity NPC328029
0.7556 Intermediate Similarity NPC109922
0.7541 Intermediate Similarity NPC328559
0.7541 Intermediate Similarity NPC32451
0.7528 Intermediate Similarity NPC114974
0.7527 Intermediate Similarity NPC103361
0.7527 Intermediate Similarity NPC156044
0.7473 Intermediate Similarity NPC309498
0.7443 Intermediate Similarity NPC295158
0.7439 Intermediate Similarity NPC33229
0.7394 Intermediate Similarity NPC63041
0.7377 Intermediate Similarity NPC474916
0.7354 Intermediate Similarity NPC472752
0.7353 Intermediate Similarity NPC319456
0.7346 Intermediate Similarity NPC105811
0.7345 Intermediate Similarity NPC282103
0.7337 Intermediate Similarity NPC123395
0.733 Intermediate Similarity NPC111732
0.7329 Intermediate Similarity NPC467188
0.7312 Intermediate Similarity NPC57398
0.7278 Intermediate Similarity NPC469489
0.7263 Intermediate Similarity NPC278434
0.7263 Intermediate Similarity NPC48042
0.7263 Intermediate Similarity NPC304179
0.7263 Intermediate Similarity NPC472550
0.724 Intermediate Similarity NPC476467
0.7234 Intermediate Similarity NPC289086
0.7232 Intermediate Similarity NPC327373
0.7232 Intermediate Similarity NPC325093
0.7216 Intermediate Similarity NPC52831
0.7216 Intermediate Similarity NPC325705
0.7215 Intermediate Similarity NPC472288
0.7212 Intermediate Similarity NPC70406
0.7151 Intermediate Similarity NPC241025
0.7151 Intermediate Similarity NPC311282
0.7151 Intermediate Similarity NPC318020
0.715 Intermediate Similarity NPC472553
0.7143 Intermediate Similarity NPC138370
0.7143 Intermediate Similarity NPC313823
0.7135 Intermediate Similarity NPC90229
0.7128 Intermediate Similarity NPC477910
0.7127 Intermediate Similarity NPC75544
0.7125 Intermediate Similarity NPC85443
0.712 Intermediate Similarity NPC146724
0.712 Intermediate Similarity NPC470190
0.7115 Intermediate Similarity NPC256893
0.7092 Intermediate Similarity NPC475408
0.7092 Intermediate Similarity NPC471014
0.7088 Intermediate Similarity NPC83111
0.7077 Intermediate Similarity NPC228331
0.7077 Intermediate Similarity NPC319128
0.7072 Intermediate Similarity NPC328798
0.707 Intermediate Similarity NPC330326
0.7069 Intermediate Similarity NPC302647
0.7069 Intermediate Similarity NPC253810
0.7066 Intermediate Similarity NPC251391
0.7059 Intermediate Similarity NPC151489
0.7059 Intermediate Similarity NPC322644
0.7056 Intermediate Similarity NPC294579
0.7056 Intermediate Similarity NPC144779
0.7052 Intermediate Similarity NPC470894
0.7051 Intermediate Similarity NPC315320
0.7048 Intermediate Similarity NPC313889
0.7041 Intermediate Similarity NPC477907
0.7041 Intermediate Similarity NPC470306
0.7041 Intermediate Similarity NPC42678
0.7041 Intermediate Similarity NPC477909
0.7039 Intermediate Similarity NPC322043
0.7033 Intermediate Similarity NPC182814
0.7024 Intermediate Similarity NPC229055
0.701 Intermediate Similarity NPC40919
0.701 Intermediate Similarity NPC470189
0.7006 Intermediate Similarity NPC472260
0.7005 Intermediate Similarity NPC477908
0.7005 Intermediate Similarity NPC6981
0.7005 Intermediate Similarity NPC206343
0.7005 Intermediate Similarity NPC471016
0.6995 Remote Similarity NPC154339
0.6994 Remote Similarity NPC114637
0.6987 Remote Similarity NPC71236
0.6982 Remote Similarity NPC74357
0.6974 Remote Similarity NPC280473
0.6974 Remote Similarity NPC323551
0.697 Remote Similarity NPC62367
0.6968 Remote Similarity NPC471313
0.6968 Remote Similarity NPC474767
0.6968 Remote Similarity NPC471311
0.6963 Remote Similarity NPC472259
0.6962 Remote Similarity NPC194541
0.6959 Remote Similarity NPC309845
0.6957 Remote Similarity NPC127647
0.6939 Remote Similarity NPC41724
0.6939 Remote Similarity NPC165837
0.6939 Remote Similarity NPC51008
0.6936 Remote Similarity NPC477975
0.6935 Remote Similarity NPC84815
0.6935 Remote Similarity NPC301368
0.6935 Remote Similarity NPC202812
0.6935 Remote Similarity NPC216428
0.6935 Remote Similarity NPC472555
0.6932 Remote Similarity NPC191310
0.6927 Remote Similarity NPC471997
0.6923 Remote Similarity NPC63562
0.6923 Remote Similarity NPC90415
0.6919 Remote Similarity NPC242116
0.6919 Remote Similarity NPC56170
0.691 Remote Similarity NPC219848
0.6906 Remote Similarity NPC285923
0.6905 Remote Similarity NPC109158
0.6904 Remote Similarity NPC4421
0.6904 Remote Similarity NPC264674
0.6898 Remote Similarity NPC77061
0.6895 Remote Similarity NPC155792
0.6886 Remote Similarity NPC123906
0.6885 Remote Similarity NPC36498
0.6885 Remote Similarity NPC325775
0.6882 Remote Similarity NPC267343
0.6881 Remote Similarity NPC471980
0.6879 Remote Similarity NPC265100
0.6875 Remote Similarity NPC76540
0.6872 Remote Similarity NPC123839
0.6872 Remote Similarity NPC256268
0.6869 Remote Similarity NPC193361
0.6869 Remote Similarity NPC207531
0.6869 Remote Similarity NPC62844
0.6867 Remote Similarity NPC297486
0.6867 Remote Similarity NPC240136
0.6867 Remote Similarity NPC471402
0.6866 Remote Similarity NPC477912
0.6857 Remote Similarity NPC70949
0.6856 Remote Similarity NPC266249
0.6849 Remote Similarity NPC27802
0.6847 Remote Similarity NPC475498
0.6847 Remote Similarity NPC477902
0.6847 Remote Similarity NPC475137
0.6847 Remote Similarity NPC473850
0.6842 Remote Similarity NPC132680
0.6842 Remote Similarity NPC269919
0.6839 Remote Similarity NPC471178
0.6833 Remote Similarity NPC61011
0.6832 Remote Similarity NPC127026
0.6832 Remote Similarity NPC477911
0.6832 Remote Similarity NPC127720
0.6826 Remote Similarity NPC477974
0.6825 Remote Similarity NPC472284
0.6814 Remote Similarity NPC473506
0.6802 Remote Similarity NPC118940
0.68 Remote Similarity NPC6576
0.68 Remote Similarity NPC473115
0.68 Remote Similarity NPC473089
0.68 Remote Similarity NPC75600
0.68 Remote Similarity NPC319556
0.68 Remote Similarity NPC158020
0.68 Remote Similarity NPC212768
0.68 Remote Similarity NPC187494
0.6798 Remote Similarity NPC57797
0.6798 Remote Similarity NPC76565
0.6798 Remote Similarity NPC250807
0.6792 Remote Similarity NPC174421
0.6792 Remote Similarity NPC324611
0.679 Remote Similarity NPC65408
0.678 Remote Similarity NPC124029
0.678 Remote Similarity NPC211920
0.6771 Remote Similarity NPC328596

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC263455 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
0.9241 High Similarity NPD9075 Approved
0.9241 High Similarity NPD9074 Approved
0.9231 High Similarity NPD107 Approved
0.8986 High Similarity NPD9271 Approved
0.8947 High Similarity NPD820 Phase 3
0.8446 Intermediate Similarity NPD203 Clinical (unspecified phase)
0.8193 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.8013 Intermediate Similarity NPD9506 Approved
0.8 Intermediate Similarity NPD272 Approved
0.7892 Intermediate Similarity NPD485 Clinical (unspecified phase)
0.7891 Intermediate Similarity NPD9284 Approved
0.777 Intermediate Similarity NPD9080 Approved
0.764 Intermediate Similarity NPD1173 Approved
0.7598 Intermediate Similarity NPD5975 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD1096 Discontinued
0.7572 Intermediate Similarity NPD1783 Clinical (unspecified phase)
0.7531 Intermediate Similarity NPD510 Phase 1
0.7516 Intermediate Similarity NPD1649 Discontinued
0.75 Intermediate Similarity NPD2896 Discontinued
0.7468 Intermediate Similarity NPD4805 Approved
0.7438 Intermediate Similarity NPD175 Clinical (unspecified phase)
0.7433 Intermediate Similarity NPD3371 Approved
0.7423 Intermediate Similarity NPD5965 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD7396 Approved
0.7381 Intermediate Similarity NPD5088 Discontinued
0.7375 Intermediate Similarity NPD1352 Discontinued
0.7346 Intermediate Similarity NPD1270 Approved
0.7342 Intermediate Similarity NPD4804 Approved
0.7293 Intermediate Similarity NPD4376 Phase 3
0.729 Intermediate Similarity NPD1627 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD3178 Discontinued
0.7267 Intermediate Similarity NPD3813 Approved
0.7267 Intermediate Similarity NPD751 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD2511 Approved
0.7238 Intermediate Similarity NPD2336 Approved
0.7234 Intermediate Similarity NPD2831 Approved
0.7234 Intermediate Similarity NPD944 Approved
0.7216 Intermediate Similarity NPD9510 Approved
0.7198 Intermediate Similarity NPD981 Phase 2
0.7193 Intermediate Similarity NPD4174 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD1380 Discovery
0.7143 Intermediate Similarity NPD1623 Approved
0.7143 Intermediate Similarity NPD3947 Discontinued
0.7126 Intermediate Similarity NPD2809 Approved
0.7125 Intermediate Similarity NPD569 Clinical (unspecified phase)
0.7104 Intermediate Similarity NPD6665 Discontinued
0.7081 Intermediate Similarity NPD2307 Discontinued
0.7076 Intermediate Similarity NPD1631 Approved
0.707 Intermediate Similarity NPD9100 Approved
0.7066 Intermediate Similarity NPD180 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD9207 Approved
0.7051 Intermediate Similarity NPD9206 Approved
0.7037 Intermediate Similarity NPD1383 Phase 3
0.7037 Intermediate Similarity NPD1382 Phase 2
0.7024 Intermediate Similarity NPD2061 Approved
0.7022 Intermediate Similarity NPD1618 Phase 2
0.7022 Intermediate Similarity NPD1643 Phase 3
0.7011 Intermediate Similarity NPD1573 Approved
0.7011 Intermediate Similarity NPD1575 Approved
0.701 Intermediate Similarity NPD4417 Approved
0.701 Intermediate Similarity NPD5475 Discontinued
0.7 Intermediate Similarity NPD1630 Approved
0.6994 Remote Similarity NPD1427 Clinical (unspecified phase)
0.6989 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6983 Remote Similarity NPD9362 Approved
0.6978 Remote Similarity NPD4948 Discontinued
0.6975 Remote Similarity NPD9599 Approved
0.6957 Remote Similarity NPD9076 Clinical (unspecified phase)
0.6954 Remote Similarity NPD5490 Discontinued
0.6943 Remote Similarity NPD2509 Approved
0.6943 Remote Similarity NPD2510 Approved
0.6939 Remote Similarity NPD3795 Approved
0.6939 Remote Similarity NPD3794 Approved
0.6931 Remote Similarity NPD4491 Clinical (unspecified phase)
0.6915 Remote Similarity NPD4987 Clinical (unspecified phase)
0.6906 Remote Similarity NPD721 Approved
0.6885 Remote Similarity NPD9364 Phase 2
0.6885 Remote Similarity NPD9363 Approved
0.6882 Remote Similarity NPD4526 Approved
0.6882 Remote Similarity NPD4529 Approved
0.6882 Remote Similarity NPD4528 Approved
0.6842 Remote Similarity NPD9383 Approved
0.6842 Remote Similarity NPD2581 Approved
0.6842 Remote Similarity NPD2582 Approved
0.6842 Remote Similarity NPD9382 Approved
0.6839 Remote Similarity NPD1568 Clinical (unspecified phase)
0.6836 Remote Similarity NPD750 Phase 2
0.6811 Remote Similarity NPD3321 Discontinued
0.6809 Remote Similarity NPD7061 Clinical (unspecified phase)
0.6802 Remote Similarity NPD5255 Approved
0.6792 Remote Similarity NPD9726 Discontinued
0.679 Remote Similarity NPD200 Phase 2
0.679 Remote Similarity NPD201 Phase 2
0.6788 Remote Similarity NPD6987 Phase 1
0.6788 Remote Similarity NPD5901 Discontinued
0.6774 Remote Similarity NPD1977 Clinical (unspecified phase)
0.6766 Remote Similarity NPD7404 Approved
0.6763 Remote Similarity NPD9398 Clinical (unspecified phase)
0.6754 Remote Similarity NPD5228 Phase 3
0.6738 Remote Similarity NPD3406 Suspended
0.6735 Remote Similarity NPD6529 Discontinued
0.6733 Remote Similarity NPD3280 Approved
0.6733 Remote Similarity NPD269 Clinical (unspecified phase)
0.6727 Remote Similarity NPD5020 Approved
0.6721 Remote Similarity NPD3569 Discontinued
0.6706 Remote Similarity NPD9595 Approved
0.6706 Remote Similarity NPD9596 Approved
0.6705 Remote Similarity NPD704 Clinical (unspecified phase)
0.6704 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6704 Remote Similarity NPD4883 Approved
0.6702 Remote Similarity NPD6137 Clinical (unspecified phase)
0.67 Remote Similarity NPD3394 Approved
0.67 Remote Similarity NPD3389 Approved
0.67 Remote Similarity NPD3393 Approved
0.67 Remote Similarity NPD4301 Approved
0.6685 Remote Similarity NPD2814 Clinical (unspecified phase)
0.6685 Remote Similarity NPD1587 Approved
0.6667 Remote Similarity NPD7010 Phase 3
0.6667 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6635 Remote Similarity NPD5891 Approved
0.6631 Remote Similarity NPD2544 Clinical (unspecified phase)
0.6631 Remote Similarity NPD8063 Discontinued
0.663 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6627 Remote Similarity NPD4702 Approved
0.6627 Remote Similarity NPD4703 Approved
0.6626 Remote Similarity NPD206 Clinical (unspecified phase)
0.6612 Remote Similarity NPD4011 Clinical (unspecified phase)
0.6611 Remote Similarity NPD1586 Approved
0.6611 Remote Similarity NPD482 Approved
0.661 Remote Similarity NPD5611 Phase 2
0.6599 Remote Similarity NPD1367 Phase 2
0.6595 Remote Similarity NPD3082 Discontinued
0.6587 Remote Similarity NPD3717 Discontinued
0.6582 Remote Similarity NPD7001 Phase 3
0.6581 Remote Similarity NPD268 Approved
0.6581 Remote Similarity NPD270 Clinical (unspecified phase)
0.6581 Remote Similarity NPD271 Approved
0.6575 Remote Similarity NPD749 Clinical (unspecified phase)
0.6573 Remote Similarity NPD1343 Approved
0.6573 Remote Similarity NPD5862 Discovery
0.6573 Remote Similarity NPD1292 Clinical (unspecified phase)
0.6566 Remote Similarity NPD5583 Clinical (unspecified phase)
0.6566 Remote Similarity NPD1395 Clinical (unspecified phase)
0.6564 Remote Similarity NPD5513 Phase 2
0.6556 Remote Similarity NPD1599 Approved
0.6546 Remote Similarity NPD5017 Discontinued
0.6533 Remote Similarity NPD4823 Approved
0.6533 Remote Similarity NPD4824 Approved
0.6531 Remote Similarity NPD4906 Approved
0.6531 Remote Similarity NPD4905 Approved
0.6531 Remote Similarity NPD6323 Clinical (unspecified phase)
0.6531 Remote Similarity NPD4903 Approved
0.6528 Remote Similarity NPD6999 Discontinued
0.6528 Remote Similarity NPD7049 Clinical (unspecified phase)
0.6528 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6519 Remote Similarity NPD158 Discontinued
0.6517 Remote Similarity NPD424 Approved
0.6517 Remote Similarity NPD425 Approved
0.6515 Remote Similarity NPD7467 Discontinued
0.6513 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6512 Remote Similarity NPD9706 Clinical (unspecified phase)
0.65 Remote Similarity NPD1095 Clinical (unspecified phase)
0.65 Remote Similarity NPD3779 Clinical (unspecified phase)
0.6497 Remote Similarity NPD4904 Approved
0.6497 Remote Similarity NPD7289 Clinical (unspecified phase)
0.6497 Remote Similarity NPD6635 Approved
0.6497 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6494 Remote Similarity NPD276 Clinical (unspecified phase)
0.6488 Remote Similarity NPD1996 Discontinued
0.6488 Remote Similarity NPD8479 Phase 2
0.6484 Remote Similarity NPD5100 Phase 3
0.648 Remote Similarity NPD6872 Clinical (unspecified phase)
0.6477 Remote Similarity NPD687 Clinical (unspecified phase)
0.6474 Remote Similarity NPD5505 Discontinued
0.6474 Remote Similarity NPD3288 Approved
0.6473 Remote Similarity NPD6173 Approved
0.6468 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6467 Remote Similarity NPD1291 Clinical (unspecified phase)
0.6467 Remote Similarity NPD2479 Phase 3
0.6467 Remote Similarity NPD2481 Approved
0.6465 Remote Similarity NPD6135 Phase 1
0.6464 Remote Similarity NPD2077 Approved
0.6464 Remote Similarity NPD2076 Approved
0.6461 Remote Similarity NPD925 Approved
0.6461 Remote Similarity NPD926 Approved
0.6458 Remote Similarity NPD2290 Phase 3
0.6458 Remote Similarity NPD6226 Phase 3
0.6458 Remote Similarity NPD2289 Phase 3
0.6455 Remote Similarity NPD4081 Clinical (unspecified phase)
0.6452 Remote Similarity NPD2417 Approved
0.6452 Remote Similarity NPD2416 Approved
0.645 Remote Similarity NPD6204 Clinical (unspecified phase)
0.6441 Remote Similarity NPD5400 Approved
0.6439 Remote Similarity NPD6770 Approved
0.6436 Remote Similarity NPD4988 Discontinued
0.6425 Remote Similarity NPD6446 Discontinued
0.6422 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6422 Remote Similarity NPD3805 Clinical (unspecified phase)
0.6421 Remote Similarity NPD4699 Discontinued

Structure

External Identifiers

PubChem CID   104238
ChEMBL   CHEMBL447147
ZINC  

Physicochemical Properties

Molecular Weight:  167.06
ALogP:  -2.7986
MLogP:  1.9
XLogP:  -0.426
# Rotatable Bonds:  5
Polar Surface Area:  64.24
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  12

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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