Natural Product: NPC179896

Natural Product ID:  NPC179896
Common Name:   Ceratinadin A
IUPAC Name:   (5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-N-[2-[1-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)imidazol-4-yl]ethyl]-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Synonyms:  
Molecular Formula:   C24H21Br2N5O8
Standard InCHIKey:  ZWKWCDKTCUKSQC-LADGPHEKSA-N
Standard InCHI:  InChI=1S/C24H21Br2N5O8/c1-38-21-11(25)5-24(22(36)17(21)26)6-12(30-39-24)23(37)27-3-2-10-8-31(9-29-10)13-4-14(32)18-16(19(13)34)20(35)15(33)7-28-18/h4-5,7-9,22,32-34,36H,2-3,6H2,1H3,(H,27,37)(H,28,35)/t22-,24+/m0/s1
Canonical SMILES:  COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCc1ncn(c1)c1cc(O)c2c(c1O)c(=O)c(c[nH]2)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
NPO32681 pseudoceratina sp. Species Pseudoceratinidae Eukaryota Okinawan PMID[20584605]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 2 ug/ml 21634430
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC = 4 ug/ml 19289526

  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 NPC179896 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
0.7868 Intermediate Similarity NPC185172
0.6862 Remote Similarity NPC74619
0.677 Remote Similarity NPC63109
0.6762 Remote Similarity NPC477549
0.6756 Remote Similarity NPC77101
0.675 Remote Similarity NPC172222
0.6747 Remote Similarity NPC478006
0.6733 Remote Similarity NPC477634
0.672 Remote Similarity NPC315499
0.67 Remote Similarity NPC478010
0.6699 Remote Similarity NPC207620
0.6667 Remote Similarity NPC472068
0.6655 Remote Similarity NPC475746
0.6655 Remote Similarity NPC152620
0.6655 Remote Similarity NPC132385
0.6655 Remote Similarity NPC258048
0.6633 Remote Similarity NPC314056
0.6631 Remote Similarity NPC244536
0.6622 Remote Similarity NPC117980
0.6621 Remote Similarity NPC472031
0.6621 Remote Similarity NPC472067
0.6621 Remote Similarity NPC472066
0.6612 Remote Similarity NPC477633
0.6612 Remote Similarity NPC45048
0.6611 Remote Similarity NPC315467
0.661 Remote Similarity NPC314882
0.6589 Remote Similarity NPC478012
0.6589 Remote Similarity NPC478009
0.6579 Remote Similarity NPC279589
0.6567 Remote Similarity NPC478013
0.6555 Remote Similarity NPC227824
0.6551 Remote Similarity NPC148889
0.6549 Remote Similarity NPC182222
0.6541 Remote Similarity NPC67401
0.6538 Remote Similarity NPC30540
0.6532 Remote Similarity NPC282346
0.6531 Remote Similarity NPC472435
0.6529 Remote Similarity NPC63971
0.6529 Remote Similarity NPC91868
0.6528 Remote Similarity NPC171393
0.6528 Remote Similarity NPC295452
0.652 Remote Similarity NPC472436
0.652 Remote Similarity NPC219087
0.6515 Remote Similarity NPC196449
0.6515 Remote Similarity NPC314222
0.6508 Remote Similarity NPC53534
0.6507 Remote Similarity NPC26543
0.6505 Remote Similarity NPC316224
0.6487 Remote Similarity NPC220851
0.648 Remote Similarity NPC478011
0.6479 Remote Similarity NPC328924
0.6467 Remote Similarity NPC169716
0.6463 Remote Similarity NPC471536
0.646 Remote Similarity NPC178858
0.6459 Remote Similarity NPC314176
0.6454 Remote Similarity NPC257851
0.6446 Remote Similarity NPC28945
0.6439 Remote Similarity NPC74360
0.6431 Remote Similarity NPC66777
0.6431 Remote Similarity NPC471762
0.6429 Remote Similarity NPC181081
0.6426 Remote Similarity NPC208522
0.6424 Remote Similarity NPC470784
0.6423 Remote Similarity NPC242923
0.6421 Remote Similarity NPC207686
0.6419 Remote Similarity NPC303374
0.6416 Remote Similarity NPC270515
0.6396 Remote Similarity NPC157931
0.638 Remote Similarity NPC308906
0.637 Remote Similarity NPC472434
0.6367 Remote Similarity NPC101350
0.6357 Remote Similarity NPC128115
0.6346 Remote Similarity NPC209981
0.6341 Remote Similarity NPC323752
0.6341 Remote Similarity NPC220852
0.6338 Remote Similarity NPC323244
0.6336 Remote Similarity NPC291609
0.6332 Remote Similarity NPC235685
0.6332 Remote Similarity NPC184225
0.6332 Remote Similarity NPC285343
0.6331 Remote Similarity NPC471192
0.6327 Remote Similarity NPC161801
0.6325 Remote Similarity NPC141428
0.6318 Remote Similarity NPC282247
0.6316 Remote Similarity NPC194740
0.6316 Remote Similarity NPC156003
0.631 Remote Similarity NPC470785
0.631 Remote Similarity NPC474183
0.6307 Remote Similarity NPC89987
0.6303 Remote Similarity NPC24370
0.6303 Remote Similarity NPC319232
0.6301 Remote Similarity NPC473312
0.6301 Remote Similarity NPC124300
0.6299 Remote Similarity NPC276657
0.6293 Remote Similarity NPC310618
0.6289 Remote Similarity NPC41501
0.6287 Remote Similarity NPC200836
0.6284 Remote Similarity NPC477630
0.6284 Remote Similarity NPC165964
0.6284 Remote Similarity NPC134637
0.6284 Remote Similarity NPC477635
0.6281 Remote Similarity NPC110151
0.6276 Remote Similarity NPC184680
0.6272 Remote Similarity NPC160666
0.6271 Remote Similarity NPC218388
0.6267 Remote Similarity NPC99891
0.6263 Remote Similarity NPC250178
0.6263 Remote Similarity NPC473800
0.6259 Remote Similarity NPC151781
0.6259 Remote Similarity NPC316181
0.6259 Remote Similarity NPC74562
0.6259 Remote Similarity NPC78609
0.6255 Remote Similarity NPC171787
0.625 Remote Similarity NPC49547
0.6246 Remote Similarity NPC216369
0.6237 Remote Similarity NPC326363
0.6232 Remote Similarity NPC174672
0.6232 Remote Similarity NPC122436
0.6228 Remote Similarity NPC284888
0.6228 Remote Similarity NPC141053
0.6224 Remote Similarity NPC57690
0.6223 Remote Similarity NPC153980
0.6223 Remote Similarity NPC6865
0.622 Remote Similarity NPC472061
0.6218 Remote Similarity NPC183777
0.6217 Remote Similarity NPC201900
0.6215 Remote Similarity NPC260434
0.6214 Remote Similarity NPC147983
0.6214 Remote Similarity NPC177996
0.6208 Remote Similarity NPC473188
0.6207 Remote Similarity NPC97902
0.6204 Remote Similarity NPC472259
0.6194 Remote Similarity NPC196718
0.6194 Remote Similarity NPC321592
0.6194 Remote Similarity NPC54803
0.619 Remote Similarity NPC17487
0.619 Remote Similarity NPC201831
0.6187 Remote Similarity NPC72956
0.6186 Remote Similarity NPC472789
0.6176 Remote Similarity NPC470042
0.6172 Remote Similarity NPC41982
0.6172 Remote Similarity NPC473833
0.617 Remote Similarity NPC264285
0.6169 Remote Similarity NPC477806
0.6169 Remote Similarity NPC477107
0.6169 Remote Similarity NPC473639
0.6169 Remote Similarity NPC477805
0.6169 Remote Similarity NPC477108
0.6169 Remote Similarity NPC477796
0.6169 Remote Similarity NPC477795
0.6169 Remote Similarity NPC477109
0.6168 Remote Similarity NPC53144
0.6162 Remote Similarity NPC107836
0.6159 Remote Similarity NPC474701
0.6159 Remote Similarity NPC477112
0.6159 Remote Similarity NPC14288
0.6157 Remote Similarity NPC142901
0.6157 Remote Similarity NPC8022
0.6157 Remote Similarity NPC470799
0.6156 Remote Similarity NPC475844
0.6154 Remote Similarity NPC122886
0.6151 Remote Similarity NPC325976
0.6151 Remote Similarity NPC85273
0.6148 Remote Similarity NPC315804
0.6148 Remote Similarity NPC313804
0.6146 Remote Similarity NPC260909
0.6143 Remote Similarity NPC82472
0.614 Remote Similarity NPC478141
0.6139 Remote Similarity NPC150447
0.6138 Remote Similarity NPC200553
0.6138 Remote Similarity NPC102593
0.6138 Remote Similarity NPC469554
0.6138 Remote Similarity NPC279189
0.6137 Remote Similarity NPC287208
0.6136 Remote Similarity NPC39092
0.6135 Remote Similarity NPC27041
0.6135 Remote Similarity NPC469727
0.6133 Remote Similarity NPC189079
0.6131 Remote Similarity NPC211813
0.613 Remote Similarity NPC473187
0.613 Remote Similarity NPC162002
0.6129 Remote Similarity NPC146418
0.6128 Remote Similarity NPC107123
0.6128 Remote Similarity NPC58209
0.6125 Remote Similarity NPC223409
0.6125 Remote Similarity NPC95240
0.6125 Remote Similarity NPC116622
0.6125 Remote Similarity NPC316282
0.612 Remote Similarity NPC476516
0.6117 Remote Similarity NPC329631
0.6115 Remote Similarity NPC174758
0.6113 Remote Similarity NPC244543
0.6113 Remote Similarity NPC314270
0.6113 Remote Similarity NPC303658
0.6111 Remote Similarity NPC74575
0.6111 Remote Similarity NPC261251
0.6111 Remote Similarity NPC187145
0.6111 Remote Similarity NPC186351
0.6109 Remote Similarity NPC15801
0.6109 Remote Similarity NPC321939

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC179896 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
0.7194 Intermediate Similarity NPD3959 Phase 2
0.7194 Intermediate Similarity NPD3962 Phase 2
0.7133 Intermediate Similarity NPD5116 Phase 1
0.6921 Remote Similarity NPD1955 Discontinued
0.6857 Remote Similarity NPD8357 Approved
0.6767 Remote Similarity NPD7198 Clinical (unspecified phase)
0.6736 Remote Similarity NPD3986 Discontinued
0.6701 Remote Similarity NPD4558 Phase 2
0.669 Remote Similarity NPD6223 Clinical (unspecified phase)
0.6679 Remote Similarity NPD3043 Approved
0.6679 Remote Similarity NPD3042 Approved
0.6677 Remote Similarity NPD8310 Clinical (unspecified phase)
0.6656 Remote Similarity NPD8421 Discontinued
0.6655 Remote Similarity NPD3960 Clinical (unspecified phase)
0.6633 Remote Similarity NPD7689 Approved
0.6632 Remote Similarity NPD4561 Discontinued
0.6631 Remote Similarity NPD4086 Phase 1
0.6631 Remote Similarity NPD4080 Discontinued
0.6625 Remote Similarity NPD8279 Clinical (unspecified phase)
0.662 Remote Similarity NPD4958 Clinical (unspecified phase)
0.661 Remote Similarity NPD7923 Phase 2
0.6599 Remote Similarity NPD6456 Discontinued
0.6596 Remote Similarity NPD1572 Phase 2
0.659 Remote Similarity NPD6231 Phase 3
0.6586 Remote Similarity NPD4896 Clinical (unspecified phase)
0.6562 Remote Similarity NPD7067 Approved
0.6562 Remote Similarity NPD7068 Approved
0.6553 Remote Similarity NPD8370 Discontinued
0.6553 Remote Similarity NPD5532 Phase 2
0.6549 Remote Similarity NPD6142 Phase 3
0.6548 Remote Similarity NPD1571 Phase 2
0.6546 Remote Similarity NPD6153 Approved
0.6537 Remote Similarity NPD7031 Phase 1
0.6535 Remote Similarity NPD7655 Discontinued
0.6528 Remote Similarity NPD7022 Phase 2
0.6494 Remote Similarity NPD7407 Discontinued
0.6488 Remote Similarity NPD4894 Discontinued
0.6477 Remote Similarity NPD7603 Discontinued
0.6475 Remote Similarity NPD8442 Discontinued
0.6474 Remote Similarity NPD8349 Phase 1
0.6473 Remote Similarity NPD7398 Approved
0.6473 Remote Similarity NPD7397 Approved
0.6469 Remote Similarity NPD3006 Discontinued
0.6458 Remote Similarity NPD7117 Phase 2
0.6456 Remote Similarity NPD4373 Phase 2
0.6441 Remote Similarity NPD6252 Clinical (unspecified phase)
0.6439 Remote Similarity NPD534 Phase 2
0.6439 Remote Similarity NPD537 Phase 2
0.6434 Remote Similarity NPD2951 Discontinued
0.6426 Remote Similarity NPD2812 Clinical (unspecified phase)
0.6426 Remote Similarity NPD2813 Phase 3
0.6424 Remote Similarity NPD3360 Clinical (unspecified phase)
0.6421 Remote Similarity NPD5151 Clinical (unspecified phase)
0.6416 Remote Similarity NPD6172 Clinical (unspecified phase)
0.6408 Remote Similarity NPD5022 Discontinued
0.6396 Remote Similarity NPD8292 Phase 2
0.6396 Remote Similarity NPD4845 Discontinued
0.6395 Remote Similarity NPD6525 Clinical (unspecified phase)
0.6395 Remote Similarity NPD5482 Discontinued
0.6391 Remote Similarity NPD6023 Discontinued
0.639 Remote Similarity NPD2412 Clinical (unspecified phase)
0.6387 Remote Similarity NPD5072 Discontinued
0.6385 Remote Similarity NPD2311 Clinical (unspecified phase)
0.6384 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6382 Remote Similarity NPD7996 Phase 2
0.6379 Remote Similarity NPD6848 Phase 1
0.6379 Remote Similarity NPD6790 Phase 1
0.6376 Remote Similarity NPD8091 Phase 3
0.6364 Remote Similarity NPD949 Phase 1
0.6361 Remote Similarity NPD5509 Phase 1
0.636 Remote Similarity NPD5640 Discontinued
0.6358 Remote Similarity NPD3343 Phase 3
0.6357 Remote Similarity NPD6856 Discontinued
0.6351 Remote Similarity NPD4952 Phase 3
0.6348 Remote Similarity NPD8375 Approved
0.6341 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6339 Remote Similarity NPD7588 Discontinued
0.6338 Remote Similarity NPD6164 Phase 2
0.6338 Remote Similarity NPD6165 Phase 2
0.6335 Remote Similarity NPD5506 Approved
0.6335 Remote Similarity NPD5507 Approved
0.6333 Remote Similarity NPD6531 Approved
0.6333 Remote Similarity NPD6228 Discontinued
0.6333 Remote Similarity NPD6530 Approved
0.6331 Remote Similarity NPD6643 Discontinued
0.6327 Remote Similarity NPD7897 Phase 3
0.6327 Remote Similarity NPD7898 Clinical (unspecified phase)
0.6321 Remote Similarity NPD4555 Clinical (unspecified phase)
0.6321 Remote Similarity NPD8524 Approved
0.6316 Remote Similarity NPD7925 Phase 2
0.6316 Remote Similarity NPD7924 Phase 2
0.6305 Remote Similarity NPD8371 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6742 Phase 2
0.6296 Remote Similarity NPD6724 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6743 Phase 2
0.6294 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6293 Remote Similarity NPD7486 Phase 1
0.6293 Remote Similarity NPD6460 Clinical (unspecified phase)
0.629 Remote Similarity NPD7181 Phase 3
0.6289 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6287 Remote Similarity NPD1224 Phase 2
0.6287 Remote Similarity NPD1225 Phase 2
0.6287 Remote Similarity NPD5018 Phase 3
0.6286 Remote Similarity NPD4429 Discontinued
0.6284 Remote Similarity NPD3809 Discontinued
0.6283 Remote Similarity NPD4442 Phase 2
0.6281 Remote Similarity NPD2349 Phase 3
0.6279 Remote Similarity NPD5867 Clinical (unspecified phase)
0.6275 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6268 Remote Similarity NPD4560 Suspended
0.6262 Remote Similarity NPD7393 Clinical (unspecified phase)
0.625 Remote Similarity NPD5644 Phase 1
0.625 Remote Similarity NPD1591 Approved
0.6242 Remote Similarity NPD3811 Discontinued
0.6241 Remote Similarity NPD5469 Phase 3
0.6241 Remote Similarity NPD6242 Discontinued
0.6237 Remote Similarity NPD4358 Clinical (unspecified phase)
0.6237 Remote Similarity NPD4897 Phase 2
0.6233 Remote Similarity NPD6458 Discontinued
0.6233 Remote Similarity NPD5911 Clinical (unspecified phase)
0.6222 Remote Similarity NPD8525 Approved
0.6219 Remote Similarity NPD7726 Phase 1
0.6215 Remote Similarity NPD1505 Phase 2
0.6214 Remote Similarity NPD3353 Approved
0.6211 Remote Similarity NPD7586 Clinical (unspecified phase)
0.6203 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6199 Remote Similarity NPD4394 Clinical (unspecified phase)
0.6199 Remote Similarity NPD4938 Phase 2
0.6197 Remote Similarity NPD5450 Discontinued
0.6192 Remote Similarity NPD7980 Clinical (unspecified phase)
0.6189 Remote Similarity NPD3255 Phase 1
0.6189 Remote Similarity NPD3254 Phase 1
0.6184 Remote Similarity NPD8479 Phase 2
0.6182 Remote Similarity NPD8291 Clinical (unspecified phase)
0.6179 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6179 Remote Similarity NPD5149 Phase 2
0.6175 Remote Similarity NPD2803 Discontinued
0.6169 Remote Similarity NPD4440 Clinical (unspecified phase)
0.6169 Remote Similarity NPD6572 Phase 2
0.6169 Remote Similarity NPD6573 Phase 3
0.6169 Remote Similarity NPD7408 Phase 2
0.6164 Remote Similarity NPD4368 Phase 2
0.6151 Remote Similarity NPD2757 Phase 2
0.6151 Remote Similarity NPD6970 Phase 2
0.6149 Remote Similarity NPD6745 Discontinued
0.6148 Remote Similarity NPD3514 Clinical (unspecified phase)
0.6146 Remote Similarity NPD7887 Approved
0.6146 Remote Similarity NPD7888 Approved
0.6146 Remote Similarity NPD8460 Approved
0.6146 Remote Similarity NPD8459 Approved
0.6145 Remote Similarity NPD7712 Clinical (unspecified phase)
0.6145 Remote Similarity NPD3947 Discontinued
0.6141 Remote Similarity NPD7013 Phase 3
0.6141 Remote Similarity NPD7012 Phase 3
0.614 Remote Similarity NPD8356 Approved
0.6136 Remote Similarity NPD1483 Discontinued
0.6136 Remote Similarity NPD6716 Phase 1
0.6136 Remote Similarity NPD3322 Phase 1
0.6136 Remote Similarity NPD6517 Phase 3
0.6135 Remote Similarity NPD8271 Discontinued
0.6132 Remote Similarity NPD7426 Phase 1
0.6127 Remote Similarity NPD245 Suspended
0.6126 Remote Similarity NPD8255 Phase 2
0.6122 Remote Similarity NPD5905 Phase 1
0.6122 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5908 Clinical (unspecified phase)
0.6121 Remote Similarity NPD5293 Phase 2
0.6119 Remote Similarity NPD6829 Phase 2
0.6117 Remote Similarity NPD5459 Phase 2
0.6117 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6115 Remote Similarity NPD6545 Clinical (unspecified phase)
0.6113 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6113 Remote Similarity NPD5948 Phase 2
0.6113 Remote Similarity NPD1480 Clinical (unspecified phase)
0.6113 Remote Similarity NPD4353 Phase 2
0.6111 Remote Similarity NPD8430 Approved
0.6109 Remote Similarity NPD6709 Phase 3
0.6103 Remote Similarity NPD6962 Phase 2
0.6101 Remote Similarity NPD796 Phase 2
0.61 Remote Similarity NPD5878 Approved
0.61 Remote Similarity NPD5875 Approved
0.6098 Remote Similarity NPD7269 Clinical (unspecified phase)
0.6096 Remote Similarity NPD3838 Phase 3
0.6091 Remote Similarity NPD7273 Clinical (unspecified phase)
0.6084 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6082 Remote Similarity NPD2984 Phase 2
0.6082 Remote Similarity NPD3746 Discontinued
0.6082 Remote Similarity NPD8119 Discontinued
0.6081 Remote Similarity NPD3914 Clinical (unspecified phase)
0.6081 Remote Similarity NPD6473 Phase 1
0.6081 Remote Similarity NPD7860 Clinical (unspecified phase)
0.6078 Remote Similarity NPD3256 Phase 2
0.6078 Remote Similarity NPD5461 Discontinued
0.6076 Remote Similarity NPD8289 Discontinued
0.6076 Remote Similarity NPD7050 Clinical (unspecified phase)
0.6076 Remote Similarity NPD7051 Phase 3
0.6076 Remote Similarity NPD1273 Discontinued
0.6076 Remote Similarity NPD5887 Clinical (unspecified phase)
0.6074 Remote Similarity NPD5488 Discontinued
0.6074 Remote Similarity NPD5807 Phase 2

Structure

External Identifiers

PubChem CID   49863115
ChEMBL   CHEMBL1210512
ZINC  

Physicochemical Properties

Molecular Weight:  664.98
ALogP:  -2.7972
MLogP:  2.45
XLogP:  2.09
# Rotatable Bonds:  14
Polar Surface Area:  187.24
# H-Bond Aceptor:  9
# H-Bond Donor:  6
# Rings:  5
# Heavy Atoms:  39

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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