Natural Product: NPC49672

Natural Product ID:  NPC49672
Common Name:   Baculiferin O
IUPAC Name:  
Synonyms:   Baculiferin O
Molecular Formula:   C18H9NO11S
Standard InCHIKey:  NVCJNQRNOQCIKV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C18H9NO11S/c20-7-1-5-10(3-8(7)21)28-17(23)15-13(5)14-6-2-12(30-31(25,26)27)9(22)4-11(6)29-18(24)16(14)19-15/h1-4,19-22H,(H,25,26,27)
Canonical SMILES:  Oc1cc2oc(=O)c3c(c2cc1OS(=O)(=O)O)c1c2cc(O)c(cc2oc(=O)c1[nH]3)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
NPO20091 Iotrochota baculifera Species Iotrochotidae Eukaryota China PMID[20624681]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT180 Cell Line HCT-8 Homo sapiens IC50 = 33100 nM 22283451
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 33100 nM 26349626
NPT547 Cell Line BGC-823 Homo sapiens IC50 = 33100 nM 26349626
NPT81 Cell Line A549 Homo sapiens IC50 = 33100 nM 26349626

  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 NPC49672 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
0.8481 Intermediate Similarity NPC129897
0.8397 Intermediate Similarity NPC318068
0.7839 Intermediate Similarity NPC476995
0.7671 Intermediate Similarity NPC215837
0.7626 Intermediate Similarity NPC172355
0.7617 Intermediate Similarity NPC476994
0.7585 Intermediate Similarity NPC476998
0.7585 Intermediate Similarity NPC476996
0.7543 Intermediate Similarity NPC469439
0.7542 Intermediate Similarity NPC476997
0.7529 Intermediate Similarity NPC473639
0.749 Intermediate Similarity NPC191489
0.7479 Intermediate Similarity NPC476999
0.7469 Intermediate Similarity NPC107123
0.7458 Intermediate Similarity NPC208898
0.744 Intermediate Similarity NPC472589
0.743 Intermediate Similarity NPC472588
0.7419 Intermediate Similarity NPC473800
0.7419 Intermediate Similarity NPC77878
0.7388 Intermediate Similarity NPC15406
0.7377 Intermediate Similarity NPC475844
0.7373 Intermediate Similarity NPC315634
0.7373 Intermediate Similarity NPC88923
0.7373 Intermediate Similarity NPC100734
0.7349 Intermediate Similarity NPC183537
0.7336 Intermediate Similarity NPC325297
0.7325 Intermediate Similarity NPC321428
0.7306 Intermediate Similarity NPC119134
0.7294 Intermediate Similarity NPC209981
0.7288 Intermediate Similarity NPC121069
0.728 Intermediate Similarity NPC67401
0.728 Intermediate Similarity NPC302807
0.7247 Intermediate Similarity NPC160100
0.7246 Intermediate Similarity NPC54066
0.724 Intermediate Similarity NPC203373
0.7234 Intermediate Similarity NPC184408
0.721 Intermediate Similarity NPC474594
0.72 Intermediate Similarity NPC9729
0.719 Intermediate Similarity NPC474701
0.719 Intermediate Similarity NPC474688
0.7178 Intermediate Similarity NPC274640
0.7176 Intermediate Similarity NPC284685
0.7173 Intermediate Similarity NPC174760
0.7171 Intermediate Similarity NPC51854
0.7171 Intermediate Similarity NPC165964
0.7166 Intermediate Similarity NPC210296
0.7155 Intermediate Similarity NPC94842
0.7149 Intermediate Similarity NPC124313
0.7137 Intermediate Similarity NPC84164
0.7137 Intermediate Similarity NPC207283
0.7131 Intermediate Similarity NPC148409
0.7119 Intermediate Similarity NPC246658
0.7102 Intermediate Similarity NPC90875
0.7098 Intermediate Similarity NPC120513
0.709 Intermediate Similarity NPC233334
0.7082 Intermediate Similarity NPC89549
0.7075 Intermediate Similarity NPC473188
0.7073 Intermediate Similarity NPC57453
0.7071 Intermediate Similarity NPC280799
0.7064 Intermediate Similarity NPC39500
0.7061 Intermediate Similarity NPC101312
0.7054 Intermediate Similarity NPC282346
0.7052 Intermediate Similarity NPC58209
0.7051 Intermediate Similarity NPC87413
0.7046 Intermediate Similarity NPC169402
0.7042 Intermediate Similarity NPC144452
0.7037 Intermediate Similarity NPC315914
0.7036 Intermediate Similarity NPC134637
0.7034 Intermediate Similarity NPC118228
0.7012 Intermediate Similarity NPC51388
0.7012 Intermediate Similarity NPC314633
0.7011 Intermediate Similarity NPC470042
0.7004 Intermediate Similarity NPC3207
0.6992 Remote Similarity NPC232225
0.6983 Remote Similarity NPC300156
0.6976 Remote Similarity NPC6786
0.6972 Remote Similarity NPC188400
0.697 Remote Similarity NPC469440
0.6964 Remote Similarity NPC34770
0.6962 Remote Similarity NPC116238
0.6962 Remote Similarity NPC190401
0.6962 Remote Similarity NPC239763
0.6957 Remote Similarity NPC116701
0.6953 Remote Similarity NPC474595
0.6947 Remote Similarity NPC475190
0.6946 Remote Similarity NPC473822
0.6935 Remote Similarity NPC108342
0.6933 Remote Similarity NPC469390
0.6923 Remote Similarity NPC39679
0.692 Remote Similarity NPC41501
0.6917 Remote Similarity NPC288987
0.6914 Remote Similarity NPC179287
0.6911 Remote Similarity NPC216369
0.6908 Remote Similarity NPC189903
0.6908 Remote Similarity NPC182907
0.6908 Remote Similarity NPC15801
0.6906 Remote Similarity NPC61350
0.6904 Remote Similarity NPC13599
0.6904 Remote Similarity NPC3214
0.6904 Remote Similarity NPC191088
0.6904 Remote Similarity NPC312645
0.6904 Remote Similarity NPC303384
0.6904 Remote Similarity NPC268393
0.6904 Remote Similarity NPC298840
0.6895 Remote Similarity NPC277351
0.6892 Remote Similarity NPC148889
0.689 Remote Similarity NPC1608
0.6888 Remote Similarity NPC150239
0.688 Remote Similarity NPC166722
0.688 Remote Similarity NPC4687
0.688 Remote Similarity NPC11408
0.6878 Remote Similarity NPC203168
0.6875 Remote Similarity NPC247803
0.687 Remote Similarity NPC24019
0.6867 Remote Similarity NPC137929
0.6867 Remote Similarity NPC164374
0.6865 Remote Similarity NPC166712
0.6864 Remote Similarity NPC219664
0.6863 Remote Similarity NPC173250
0.6849 Remote Similarity NPC89508
0.6849 Remote Similarity NPC236668
0.6846 Remote Similarity NPC207620
0.6838 Remote Similarity NPC208364
0.6825 Remote Similarity NPC217554
0.6824 Remote Similarity NPC317572
0.6822 Remote Similarity NPC209769
0.6821 Remote Similarity NPC169716
0.682 Remote Similarity NPC146976
0.6811 Remote Similarity NPC284141
0.6809 Remote Similarity NPC9482
0.6802 Remote Similarity NPC278525
0.6797 Remote Similarity NPC280714
0.6795 Remote Similarity NPC478045
0.6793 Remote Similarity NPC124086
0.679 Remote Similarity NPC198503
0.6789 Remote Similarity NPC140296
0.6787 Remote Similarity NPC22481
0.6781 Remote Similarity NPC199277
0.6781 Remote Similarity NPC135887
0.678 Remote Similarity NPC257728
0.6777 Remote Similarity NPC208084
0.6776 Remote Similarity NPC21638
0.6776 Remote Similarity NPC97746
0.6774 Remote Similarity NPC217176
0.6774 Remote Similarity NPC201508
0.6768 Remote Similarity NPC230683
0.6766 Remote Similarity NPC45190
0.6766 Remote Similarity NPC472287
0.6766 Remote Similarity NPC472286
0.6765 Remote Similarity NPC187501
0.6765 Remote Similarity NPC220337
0.6762 Remote Similarity NPC210434
0.6751 Remote Similarity NPC153365
0.6749 Remote Similarity NPC225279
0.6748 Remote Similarity NPC200888
0.6747 Remote Similarity NPC475720
0.6747 Remote Similarity NPC474192
0.6745 Remote Similarity NPC78609
0.6743 Remote Similarity NPC258048
0.6737 Remote Similarity NPC257266
0.6736 Remote Similarity NPC46561
0.6735 Remote Similarity NPC205372
0.6733 Remote Similarity NPC473187
0.672 Remote Similarity NPC316292
0.672 Remote Similarity NPC96584
0.672 Remote Similarity NPC255800
0.6709 Remote Similarity NPC66815
0.6708 Remote Similarity NPC114468
0.6707 Remote Similarity NPC473449
0.6705 Remote Similarity NPC13603
0.6694 Remote Similarity NPC194740
0.6694 Remote Similarity NPC122463
0.6693 Remote Similarity NPC182222
0.6681 Remote Similarity NPC476098
0.668 Remote Similarity NPC181081
0.6667 Remote Similarity NPC310211
0.6667 Remote Similarity NPC249583
0.6667 Remote Similarity NPC53255
0.6667 Remote Similarity NPC134702
0.6667 Remote Similarity NPC308137
0.6667 Remote Similarity NPC85879
0.6667 Remote Similarity NPC244741
0.6667 Remote Similarity NPC270918
0.6654 Remote Similarity NPC168922
0.6654 Remote Similarity NPC475816
0.6653 Remote Similarity NPC473105
0.6653 Remote Similarity NPC76478
0.6653 Remote Similarity NPC478078
0.6653 Remote Similarity NPC470930
0.6642 Remote Similarity NPC328928
0.664 Remote Similarity NPC260434
0.6639 Remote Similarity NPC74360
0.6638 Remote Similarity NPC475112
0.6638 Remote Similarity NPC291535
0.6638 Remote Similarity NPC475085
0.6629 Remote Similarity NPC227824
0.6628 Remote Similarity NPC244543
0.6625 Remote Similarity NPC294375
0.6625 Remote Similarity NPC218303
0.6625 Remote Similarity NPC9894

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC49672 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
0.7562 Intermediate Similarity NPD1483 Discontinued
0.749 Intermediate Similarity NPD7708 Approved
0.7373 Intermediate Similarity NPD7803 Approved
0.7238 Intermediate Similarity NPD3263 Phase 3
0.7236 Intermediate Similarity NPD7417 Discontinued
0.719 Intermediate Similarity NPD1505 Phase 2
0.7176 Intermediate Similarity NPD7955 Approved
0.7176 Intermediate Similarity NPD7956 Approved
0.7171 Intermediate Similarity NPD5482 Discontinued
0.7131 Intermediate Similarity NPD6974 Phase 3
0.708 Intermediate Similarity NPD5483 Clinical (unspecified phase)
0.7036 Intermediate Similarity NPD6525 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD5866 Approved
0.6971 Remote Similarity NPD6160 Clinical (unspecified phase)
0.6958 Remote Similarity NPD7180 Phase 3
0.6941 Remote Similarity NPD6503 Clinical (unspecified phase)
0.6933 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6926 Remote Similarity NPD2779 Approved
0.6923 Remote Similarity NPD7862 Clinical (unspecified phase)
0.692 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6891 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6886 Remote Similarity NPD5512 Phase 3
0.6875 Remote Similarity NPD7395 Discontinued
0.6875 Remote Similarity NPD5632 Approved
0.6872 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6846 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6844 Remote Similarity NPD5450 Discontinued
0.6842 Remote Similarity NPD1867 Approved
0.684 Remote Similarity NPD5805 Approved
0.6835 Remote Similarity NPD5416 Discontinued
0.6815 Remote Similarity NPD4885 Approved
0.6798 Remote Similarity NPD6716 Phase 1
0.6797 Remote Similarity NPD2778 Approved
0.6787 Remote Similarity NPD4373 Phase 2
0.6786 Remote Similarity NPD7886 Phase 2
0.6786 Remote Similarity NPD7885 Phase 2
0.678 Remote Similarity NPD7585 Approved
0.6778 Remote Similarity NPD7571 Clinical (unspecified phase)
0.6765 Remote Similarity NPD7703 Clinical (unspecified phase)
0.6758 Remote Similarity NPD3328 Phase 2
0.675 Remote Similarity NPD4667 Clinical (unspecified phase)
0.6737 Remote Similarity NPD7583 Approved
0.6737 Remote Similarity NPD5429 Discontinued
0.6733 Remote Similarity NPD7853 Phase 2
0.6708 Remote Similarity NPD2899 Discontinued
0.6667 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3006 Discontinued
0.6667 Remote Similarity NPD1926 Approved
0.6667 Remote Similarity NPD4952 Phase 3
0.6667 Remote Similarity NPD5479 Discontinued
0.6643 Remote Similarity NPD8310 Clinical (unspecified phase)
0.664 Remote Similarity NPD1466 Phase 3
0.664 Remote Similarity NPD6962 Phase 2
0.664 Remote Similarity NPD1467 Approved
0.6638 Remote Similarity NPD5003 Discontinued
0.6629 Remote Similarity NPD6773 Clinical (unspecified phase)
0.6612 Remote Similarity NPD5903 Approved
0.6612 Remote Similarity NPD5902 Approved
0.6594 Remote Similarity NPD2565 Phase 2
0.6594 Remote Similarity NPD2564 Approved
0.6586 Remote Similarity NPD7994 Phase 2
0.6584 Remote Similarity NPD5612 Discontinued
0.6582 Remote Similarity NPD3946 Clinical (unspecified phase)
0.6572 Remote Similarity NPD6745 Discontinued
0.6571 Remote Similarity NPD3258 Approved
0.6566 Remote Similarity NPD6530 Approved
0.6566 Remote Similarity NPD6531 Approved
0.6565 Remote Similarity NPD8463 Approved
0.6552 Remote Similarity NPD4418 Discontinued
0.6543 Remote Similarity NPD7538 Clinical (unspecified phase)
0.6534 Remote Similarity NPD5924 Discontinued
0.6527 Remote Similarity NPD7222 Phase 2
0.6524 Remote Similarity NPD6550 Discontinued
0.652 Remote Similarity NPD7268 Clinical (unspecified phase)
0.652 Remote Similarity NPD4328 Approved
0.6519 Remote Similarity NPD8363 Approved
0.6519 Remote Similarity NPD8364 Approved
0.651 Remote Similarity NPD4846 Phase 2
0.6506 Remote Similarity NPD3925 Approved
0.65 Remote Similarity NPD6376 Discontinued
0.6496 Remote Similarity NPD8465 Approved
0.6496 Remote Similarity NPD8467 Approved
0.6496 Remote Similarity NPD8466 Approved
0.6496 Remote Similarity NPD2951 Discontinued
0.6492 Remote Similarity NPD6824 Clinical (unspecified phase)
0.649 Remote Similarity NPD5164 Discontinued
0.649 Remote Similarity NPD5443 Clinical (unspecified phase)
0.6475 Remote Similarity NPD3257 Approved
0.6471 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6468 Remote Similarity NPD5022 Discontinued
0.6464 Remote Similarity NPD5857 Phase 3
0.6461 Remote Similarity NPD7069 Discontinued
0.6459 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6458 Remote Similarity NPD7584 Approved
0.6457 Remote Similarity NPD6625 Approved
0.6457 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6457 Remote Similarity NPD7558 Phase 2
0.645 Remote Similarity NPD8152 Approved
0.645 Remote Similarity NPD8153 Approved
0.6445 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6439 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6436 Remote Similarity NPD8427 Approved
0.6436 Remote Similarity NPD8428 Approved
0.6436 Remote Similarity NPD8429 Approved
0.6431 Remote Similarity NPD6456 Discontinued
0.6429 Remote Similarity NPD7169 Suspended
0.6423 Remote Similarity NPD4989 Phase 2
0.6422 Remote Similarity NPD1465 Phase 2
0.6417 Remote Similarity NPD3003 Approved
0.6416 Remote Similarity NPD3920 Phase 2
0.6407 Remote Similarity NPD1898 Discontinued
0.6403 Remote Similarity NPD8459 Approved
0.6403 Remote Similarity NPD8425 Approved
0.6403 Remote Similarity NPD8426 Approved
0.6403 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6403 Remote Similarity NPD8460 Approved
0.6397 Remote Similarity NPD6198 Phase 1
0.6391 Remote Similarity NPD5256 Discontinued
0.639 Remote Similarity NPD7452 Approved
0.639 Remote Similarity NPD7453 Approved
0.6389 Remote Similarity NPD3259 Approved
0.6385 Remote Similarity NPD6495 Clinical (unspecified phase)
0.6379 Remote Similarity NPD1166 Clinical (unspecified phase)
0.6376 Remote Similarity NPD5083 Clinical (unspecified phase)
0.6375 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6371 Remote Similarity NPD6770 Approved
0.6367 Remote Similarity NPD8461 Discontinued
0.6367 Remote Similarity NPD3945 Discontinued
0.6364 Remote Similarity NPD5658 Approved
0.6356 Remote Similarity NPD6988 Phase 1
0.6353 Remote Similarity NPD3746 Discontinued
0.635 Remote Similarity NPD8102 Discontinued
0.6349 Remote Similarity NPD2715 Clinical (unspecified phase)
0.6349 Remote Similarity NPD4305 Clinical (unspecified phase)
0.6346 Remote Similarity NPD7022 Phase 2
0.6346 Remote Similarity NPD6517 Phase 3
0.6345 Remote Similarity NPD6242 Discontinued
0.6345 Remote Similarity NPD484 Approved
0.6339 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6336 Remote Similarity NPD5488 Discontinued
0.6333 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6328 Remote Similarity NPD6494 Phase 2
0.6324 Remote Similarity NPD6553 Clinical (unspecified phase)
0.6314 Remote Similarity NPD8067 Phase 3
0.6311 Remote Similarity NPD2081 Clinical (unspecified phase)
0.6307 Remote Similarity NPD2721 Clinical (unspecified phase)
0.6307 Remote Similarity NPD6138 Clinical (unspecified phase)
0.6306 Remote Similarity NPD8091 Phase 3
0.6305 Remote Similarity NPD8279 Clinical (unspecified phase)
0.6292 Remote Similarity NPD5006 Approved
0.6292 Remote Similarity NPD5005 Approved
0.629 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6287 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6279 Remote Similarity NPD4454 Phase 2
0.6275 Remote Similarity NPD1638 Discovery
0.6275 Remote Similarity NPD8052 Clinical (unspecified phase)
0.6271 Remote Similarity NPD6590 Discontinued
0.627 Remote Similarity NPD7279 Phase 2
0.627 Remote Similarity NPD7278 Phase 2
0.6266 Remote Similarity NPD2920 Discontinued
0.6265 Remote Similarity NPD4429 Discontinued
0.6265 Remote Similarity NPD6568 Discontinued
0.6265 Remote Similarity NPD3354 Phase 2
0.6265 Remote Similarity NPD6985 Discontinued
0.6264 Remote Similarity NPD8101 Phase 3
0.6255 Remote Similarity NPD7556 Discontinued
0.6255 Remote Similarity NPD4368 Phase 2
0.6255 Remote Similarity NPD4923 Phase 1
0.6255 Remote Similarity NPD5459 Phase 2
0.625 Remote Similarity NPD8358 Approved
0.624 Remote Similarity NPD7194 Discontinued
0.6239 Remote Similarity NPD5928 Phase 1
0.6235 Remote Similarity NPD3243 Approved
0.6235 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6232 Remote Similarity NPD5922 Phase 3
0.6231 Remote Similarity NPD6825 Phase 1
0.623 Remote Similarity NPD6209 Approved
0.6226 Remote Similarity NPD7031 Phase 1
0.6226 Remote Similarity NPD8350 Clinical (unspecified phase)
0.622 Remote Similarity NPD4502 Phase 2
0.6217 Remote Similarity NPD7859 Phase 2
0.6215 Remote Similarity NPD8489 Phase 1
0.6214 Remote Similarity NPD3842 Clinical (unspecified phase)
0.6214 Remote Similarity NPD3507 Phase 2
0.6212 Remote Similarity NPD5817 Discontinued
0.6212 Remote Similarity NPD8359 Phase 2
0.6207 Remote Similarity NPD4889 Approved
0.6204 Remote Similarity NPD4506 Discontinued
0.6203 Remote Similarity NPD6475 Phase 2
0.6195 Remote Similarity NPD5242 Approved
0.6194 Remote Similarity NPD5532 Phase 2
0.6194 Remote Similarity NPD3816 Phase 1
0.6194 Remote Similarity NPD3815 Phase 1
0.6192 Remote Similarity NPD4420 Approved
0.6186 Remote Similarity NPD6569 Phase 2
0.6186 Remote Similarity NPD3923 Approved
0.6186 Remote Similarity NPD3922 Approved
0.6186 Remote Similarity NPD3924 Approved
0.6186 Remote Similarity NPD3921 Approved
0.6182 Remote Similarity NPD7393 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   49863873
ChEMBL   CHEMBL1214354
ZINC  

Physicochemical Properties

Molecular Weight:  446.99
ALogP:  -2.4926
MLogP:  2.01
XLogP:  0.281
# Rotatable Bonds:  6
Polar Surface Area:  201.06
# H-Bond Aceptor:  6
# H-Bond Donor:  5
# Rings:  5
# Heavy Atoms:  31

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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