Natural Product: NPC326479

Natural Product ID:  NPC326479
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C33H46N4O6
Standard InCHIKey:  DEEUSUJLZQQESV-BQUSTMGCSA-N
Standard InCHI:  InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1
Canonical SMILES:  CC[C@H]1C(=N[C@H]([C@@H]1C)CC1=N/C(=Cc2[nH]c(c(c2CCC(=O)O)C)C[C@@H]2N=C([C@@H]([C@H]2CC)C)O)/C(=C1C)CCC(=O)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
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Inhibition = 57 % 24156291
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Inhibition = 37 % 24156291
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Inhibition = 43 % 24156291

  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 NPC326479 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
0.9675 High Similarity NPC46359
0.9167 High Similarity NPC26491
0.8944 High Similarity NPC287795
0.7717 Intermediate Similarity NPC195457
0.7514 Intermediate Similarity NPC219336
0.7461 Intermediate Similarity NPC187255
0.7458 Intermediate Similarity NPC183662
0.7458 Intermediate Similarity NPC15573
0.7458 Intermediate Similarity NPC217372
0.7401 Intermediate Similarity NPC267885
0.7377 Intermediate Similarity NPC175474
0.7363 Intermediate Similarity NPC235684
0.7345 Intermediate Similarity NPC203468
0.7345 Intermediate Similarity NPC110500
0.7345 Intermediate Similarity NPC149155
0.7318 Intermediate Similarity NPC126709
0.7318 Intermediate Similarity NPC248041
0.7318 Intermediate Similarity NPC283219
0.7314 Intermediate Similarity NPC78020
0.7306 Intermediate Similarity NPC257175
0.7283 Intermediate Similarity NPC321708
0.7278 Intermediate Similarity NPC469896
0.7273 Intermediate Similarity NPC85702
0.7263 Intermediate Similarity NPC111275
0.7231 Intermediate Similarity NPC469743
0.7167 Intermediate Similarity NPC14113
0.7167 Intermediate Similarity NPC84827
0.7167 Intermediate Similarity NPC145885
0.7159 Intermediate Similarity NPC160105
0.7158 Intermediate Similarity NPC52557
0.7151 Intermediate Similarity NPC285469
0.7127 Intermediate Similarity NPC55772
0.7127 Intermediate Similarity NPC213468
0.7121 Intermediate Similarity NPC473493
0.7113 Intermediate Similarity NPC473376
0.7098 Intermediate Similarity NPC476874
0.7097 Intermediate Similarity NPC196251
0.7097 Intermediate Similarity NPC63199
0.7097 Intermediate Similarity NPC111602
0.7097 Intermediate Similarity NPC102338
0.7095 Intermediate Similarity NPC314603
0.7088 Intermediate Similarity NPC91179
0.7083 Intermediate Similarity NPC195461
0.7083 Intermediate Similarity NPC81654
0.7083 Intermediate Similarity NPC249150
0.7083 Intermediate Similarity NPC49196
0.7083 Intermediate Similarity NPC313985
0.7083 Intermediate Similarity NPC79129
0.7081 Intermediate Similarity NPC62749
0.7068 Intermediate Similarity NPC50503
0.7068 Intermediate Similarity NPC171317
0.7059 Intermediate Similarity NPC314333
0.7059 Intermediate Similarity NPC329858
0.7053 Intermediate Similarity NPC11445
0.7031 Intermediate Similarity NPC293917
0.7005 Intermediate Similarity NPC213629
0.7 Intermediate Similarity NPC195239
0.7 Intermediate Similarity NPC157828
0.6994 Remote Similarity NPC207726
0.6989 Remote Similarity NPC16667
0.6989 Remote Similarity NPC315555
0.6971 Remote Similarity NPC67056
0.697 Remote Similarity NPC478158
0.6952 Remote Similarity NPC472323
0.6947 Remote Similarity NPC472210
0.6947 Remote Similarity NPC269886
0.6947 Remote Similarity NPC472295
0.6947 Remote Similarity NPC247735
0.6947 Remote Similarity NPC81802
0.6923 Remote Similarity NPC162730
0.6923 Remote Similarity NPC137589
0.6923 Remote Similarity NPC474116
0.6923 Remote Similarity NPC476073
0.6911 Remote Similarity NPC220151
0.6911 Remote Similarity NPC19692
0.6891 Remote Similarity NPC306376
0.6891 Remote Similarity NPC131887
0.6889 Remote Similarity NPC280548
0.6884 Remote Similarity NPC271862
0.6882 Remote Similarity NPC472119
0.6878 Remote Similarity NPC472112
0.6872 Remote Similarity NPC49954
0.6872 Remote Similarity NPC474561
0.6869 Remote Similarity NPC54420
0.6869 Remote Similarity NPC477065
0.6865 Remote Similarity NPC71037
0.6857 Remote Similarity NPC268676
0.6857 Remote Similarity NPC27324
0.6856 Remote Similarity NPC241024
0.6854 Remote Similarity NPC476118
0.6839 Remote Similarity NPC262898
0.6832 Remote Similarity NPC54744
0.6816 Remote Similarity NPC470508
0.6811 Remote Similarity NPC15840
0.6806 Remote Similarity NPC472113
0.6806 Remote Similarity NPC55493
0.6806 Remote Similarity NPC472292
0.6804 Remote Similarity NPC67288
0.6802 Remote Similarity NPC476098
0.68 Remote Similarity NPC75540
0.68 Remote Similarity NPC212376
0.68 Remote Similarity NPC70922
0.68 Remote Similarity NPC80597
0.68 Remote Similarity NPC162860
0.68 Remote Similarity NPC211572
0.6798 Remote Similarity NPC478157
0.6791 Remote Similarity NPC472294
0.6788 Remote Similarity NPC472293
0.6788 Remote Similarity NPC179701
0.6782 Remote Similarity NPC75634
0.678 Remote Similarity NPC281049
0.678 Remote Similarity NPC477714
0.6776 Remote Similarity NPC472586
0.6769 Remote Similarity NPC100321
0.6768 Remote Similarity NPC475847
0.6768 Remote Similarity NPC185742
0.6766 Remote Similarity NPC234999
0.6765 Remote Similarity NPC74969
0.6762 Remote Similarity NPC469720
0.676 Remote Similarity NPC21174
0.676 Remote Similarity NPC271797
0.6758 Remote Similarity NPC6982
0.6754 Remote Similarity NPC243716
0.6753 Remote Similarity NPC227582
0.6751 Remote Similarity NPC193761
0.675 Remote Similarity NPC258062
0.675 Remote Similarity NPC127677
0.6749 Remote Similarity NPC229348
0.6743 Remote Similarity NPC73952
0.6743 Remote Similarity NPC259644
0.6743 Remote Similarity NPC469760
0.6743 Remote Similarity NPC469786
0.6743 Remote Similarity NPC469765
0.6743 Remote Similarity NPC469763
0.6743 Remote Similarity NPC25008
0.674 Remote Similarity NPC317430
0.6736 Remote Similarity NPC276517
0.6735 Remote Similarity NPC128265
0.6735 Remote Similarity NPC199851
0.6735 Remote Similarity NPC254240
0.6735 Remote Similarity NPC214428
0.6735 Remote Similarity NPC294909
0.6735 Remote Similarity NPC252338
0.6735 Remote Similarity NPC312870
0.6729 Remote Similarity NPC475619
0.6721 Remote Similarity NPC472123
0.672 Remote Similarity NPC94752
0.6718 Remote Similarity NPC473640
0.6717 Remote Similarity NPC98715
0.6716 Remote Similarity NPC107077
0.6716 Remote Similarity NPC223791
0.6706 Remote Similarity NPC129412
0.6706 Remote Similarity NPC114033
0.6706 Remote Similarity NPC58268
0.6706 Remote Similarity NPC101130
0.6704 Remote Similarity NPC282231
0.6702 Remote Similarity NPC228835
0.6701 Remote Similarity NPC475506
0.6701 Remote Similarity NPC245916
0.67 Remote Similarity NPC225821
0.67 Remote Similarity NPC475778
0.67 Remote Similarity NPC87856
0.67 Remote Similarity NPC151976
0.67 Remote Similarity NPC46225
0.6685 Remote Similarity NPC329688
0.6685 Remote Similarity NPC189812
0.6684 Remote Similarity NPC472296
0.6684 Remote Similarity NPC113626
0.6684 Remote Similarity NPC17059
0.6684 Remote Similarity NPC472297
0.6683 Remote Similarity NPC469928
0.6683 Remote Similarity NPC132211
0.6683 Remote Similarity NPC2395
0.6683 Remote Similarity NPC203614
0.6683 Remote Similarity NPC204491
0.6667 Remote Similarity NPC280290
0.6667 Remote Similarity NPC194640
0.6667 Remote Similarity NPC141377
0.6667 Remote Similarity NPC272483
0.6667 Remote Similarity NPC155143
0.6667 Remote Similarity NPC235885
0.6667 Remote Similarity NPC472443
0.6667 Remote Similarity NPC267965
0.6667 Remote Similarity NPC141454
0.6651 Remote Similarity NPC33949
0.665 Remote Similarity NPC213308
0.665 Remote Similarity NPC477715
0.665 Remote Similarity NPC82370
0.665 Remote Similarity NPC277350
0.665 Remote Similarity NPC315491
0.665 Remote Similarity NPC45459
0.6649 Remote Similarity NPC472444
0.6649 Remote Similarity NPC474121
0.6649 Remote Similarity NPC143533
0.6648 Remote Similarity NPC279918
0.6648 Remote Similarity NPC63751
0.6634 Remote Similarity NPC313640
0.6632 Remote Similarity NPC478077
0.6632 Remote Similarity NPC160381
0.6632 Remote Similarity NPC99428

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC326479 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
0.8704 High Similarity NPD7866 Approved
0.8614 High Similarity NPD7865 Approved
0.8528 High Similarity NPD7864 Approved
0.8415 Intermediate Similarity NPD7863 Approved
0.8137 Intermediate Similarity NPD7882 Clinical (unspecified phase)
0.8036 Intermediate Similarity NPD2844 Phase 3
0.8011 Intermediate Similarity NPD7946 Pre-registration
0.7946 Intermediate Similarity NPD8098 Approved
0.766 Intermediate Similarity NPD56 Approved
0.766 Intermediate Similarity NPD8283 Approved
0.766 Intermediate Similarity NPD8282 Approved
0.7656 Intermediate Similarity NPD8096 Phase 3
0.7656 Intermediate Similarity NPD8097 Phase 3
0.7632 Intermediate Similarity NPD8399 Phase 1
0.7632 Intermediate Similarity NPD8423 Phase 2
0.756 Intermediate Similarity NPD276 Clinical (unspecified phase)
0.7486 Intermediate Similarity NPD2094 Phase 2
0.7486 Intermediate Similarity NPD2095 Phase 2
0.7486 Intermediate Similarity NPD2092 Phase 2
0.7458 Intermediate Similarity NPD7869 Discontinued
0.7444 Intermediate Similarity NPD2096 Phase 2
0.7444 Intermediate Similarity NPD2091 Phase 2
0.7389 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD482 Approved
0.732 Intermediate Similarity NPD7941 Phase 3
0.7303 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD8160 Phase 2
0.7182 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD750 Phase 2
0.7093 Intermediate Similarity NPD5257 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD4600 Approved
0.7083 Intermediate Similarity NPD4601 Approved
0.7059 Intermediate Similarity NPD4499 Approved
0.7031 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.6985 Remote Similarity NPD8013 Clinical (unspecified phase)
0.6983 Remote Similarity NPD4184 Clinical (unspecified phase)
0.6957 Remote Similarity NPD3178 Discontinued
0.6939 Remote Similarity NPD5426 Phase 3
0.6935 Remote Similarity NPD7825 Clinical (unspecified phase)
0.6931 Remote Similarity NPD6630 Clinical (unspecified phase)
0.69 Remote Similarity NPD7470 Discontinued
0.6875 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5140 Approved
0.6854 Remote Similarity NPD5138 Approved
0.6825 Remote Similarity NPD1534 Approved
0.6805 Remote Similarity NPD1592 Phase 3
0.6802 Remote Similarity NPD8072 Approved
0.6776 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6776 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6766 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6757 Remote Similarity NPD8386 Phase 2
0.6754 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6753 Remote Similarity NPD5003 Discontinued
0.6751 Remote Similarity NPD8073 Approved
0.6735 Remote Similarity NPD4500 Approved
0.6735 Remote Similarity NPD4501 Approved
0.6734 Remote Similarity NPD7957 Phase 1
0.6734 Remote Similarity NPD7958 Clinical (unspecified phase)
0.6716 Remote Similarity NPD8112 Clinical (unspecified phase)
0.67 Remote Similarity NPD8493 Clinical (unspecified phase)
0.6683 Remote Similarity NPD5901 Discontinued
0.665 Remote Similarity NPD484 Approved
0.6649 Remote Similarity NPD8110 Clinical (unspecified phase)
0.6649 Remote Similarity NPD4427 Phase 2
0.6632 Remote Similarity NPD6665 Discontinued
0.6631 Remote Similarity NPD6595 Phase 3
0.6627 Remote Similarity NPD8062 Discontinued
0.6615 Remote Similarity NPD2565 Phase 2
0.6615 Remote Similarity NPD2564 Approved
0.6612 Remote Similarity NPD1326 Approved
0.6612 Remote Similarity NPD1575 Approved
0.6612 Remote Similarity NPD1573 Approved
0.6612 Remote Similarity NPD1325 Approved
0.6599 Remote Similarity NPD6999 Discontinued
0.6599 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6597 Remote Similarity NPD8431 Approved
0.6592 Remote Similarity NPD2214 Approved
0.6592 Remote Similarity NPD2213 Approved
0.6567 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6564 Remote Similarity NPD4602 Approved
0.6561 Remote Similarity NPD5596 Phase 2
0.6553 Remote Similarity NPD7970 Approved
0.6553 Remote Similarity NPD7971 Clinical (unspecified phase)
0.6548 Remote Similarity NPD7778 Approved
0.6548 Remote Similarity NPD7777 Approved
0.6548 Remote Similarity NPD53 Approved
0.6548 Remote Similarity NPD4397 Phase 1
0.6537 Remote Similarity NPD7594 Clinical (unspecified phase)
0.6537 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6524 Remote Similarity NPD2144 Approved
0.652 Remote Similarity NPD7809 Clinical (unspecified phase)
0.6517 Remote Similarity NPD8272 Phase 2
0.6515 Remote Similarity NPD8396 Approved
0.6515 Remote Similarity NPD8395 Approved
0.6508 Remote Similarity NPD3038 Discontinued
0.6502 Remote Similarity NPD7947 Clinical (unspecified phase)
0.6502 Remote Similarity NPD7665 Phase 2
0.6502 Remote Similarity NPD7666 Phase 3
0.65 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6492 Remote Similarity NPD6610 Clinical (unspecified phase)
0.6484 Remote Similarity NPD1631 Approved
0.6471 Remote Similarity NPD5471 Phase 3
0.6453 Remote Similarity NPD8322 Phase 2
0.645 Remote Similarity NPD7903 Clinical (unspecified phase)
0.6425 Remote Similarity NPD4948 Discontinued
0.6421 Remote Similarity NPD4383 Clinical (unspecified phase)
0.6414 Remote Similarity NPD6664 Approved
0.6413 Remote Similarity NPD4554 Clinical (unspecified phase)
0.6411 Remote Similarity NPD8406 Clinical (unspecified phase)
0.6402 Remote Similarity NPD7711 Discontinued
0.6396 Remote Similarity NPD7619 Phase 3
0.6396 Remote Similarity NPD7944 Discontinued
0.6396 Remote Similarity NPD7618 Phase 3
0.6392 Remote Similarity NPD7234 Approved
0.6392 Remote Similarity NPD7233 Approved
0.6387 Remote Similarity NPD4345 Clinical (unspecified phase)
0.6381 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6373 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6359 Remote Similarity NPD5744 Clinical (unspecified phase)
0.6354 Remote Similarity NPD6178 Phase 3
0.635 Remote Similarity NPD6661 Clinical (unspecified phase)
0.6348 Remote Similarity NPD4463 Approved
0.6348 Remote Similarity NPD4462 Approved
0.6337 Remote Similarity NPD2896 Discontinued
0.6324 Remote Similarity NPD7001 Phase 3
0.6322 Remote Similarity NPD5020 Approved
0.6322 Remote Similarity NPD3834 Clinical (unspecified phase)
0.6319 Remote Similarity NPD1554 Clinical (unspecified phase)
0.6319 Remote Similarity NPD1630 Approved
0.6318 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6313 Remote Similarity NPD8641 Approved
0.631 Remote Similarity NPD5472 Clinical (unspecified phase)
0.6305 Remote Similarity NPD2920 Discontinued
0.6303 Remote Similarity NPD7878 Phase 2
0.6301 Remote Similarity NPD7790 Approved
0.6301 Remote Similarity NPD7953 Approved
0.6301 Remote Similarity NPD7791 Approved
0.6301 Remote Similarity NPD7789 Approved
0.6301 Remote Similarity NPD7951 Approved
0.6301 Remote Similarity NPD7950 Approved
0.6301 Remote Similarity NPD7952 Approved
0.6298 Remote Similarity NPD4852 Phase 2
0.6296 Remote Similarity NPD6164 Phase 2
0.6296 Remote Similarity NPD7730 Approved
0.6296 Remote Similarity NPD7731 Approved
0.6296 Remote Similarity NPD6165 Phase 2
0.6286 Remote Similarity NPD3717 Discontinued
0.6283 Remote Similarity NPD5897 Approved
0.6283 Remote Similarity NPD5899 Approved
0.6283 Remote Similarity NPD5898 Approved
0.6275 Remote Similarity NPD2721 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6323 Clinical (unspecified phase)
0.6268 Remote Similarity NPD8488 Clinical (unspecified phase)
0.6268 Remote Similarity NPD8094 Discontinued
0.6263 Remote Similarity NPD6642 Approved
0.6263 Remote Similarity NPD6641 Approved
0.6263 Remote Similarity NPD6203 Clinical (unspecified phase)
0.6262 Remote Similarity NPD2916 Discontinued
0.6262 Remote Similarity NPD6376 Discontinued
0.6256 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6256 Remote Similarity NPD5818 Discontinued
0.625 Remote Similarity NPD7948 Phase 1
0.625 Remote Similarity NPD6451 Discontinued
0.625 Remote Similarity NPD7070 Clinical (unspecified phase)
0.6244 Remote Similarity NPD4918 Discontinued
0.6244 Remote Similarity NPD2715 Clinical (unspecified phase)
0.6244 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6243 Remote Similarity NPD5065 Approved
0.6239 Remote Similarity NPD7824 Approved
0.6238 Remote Similarity NPD2912 Approved
0.6238 Remote Similarity NPD2911 Approved
0.6237 Remote Similarity NPD5611 Phase 2
0.6236 Remote Similarity NPD4703 Approved
0.6236 Remote Similarity NPD4702 Approved
0.6232 Remote Similarity NPD4506 Discontinued
0.623 Remote Similarity NPD1587 Approved
0.6222 Remote Similarity NPD510 Phase 1
0.622 Remote Similarity NPD8458 Clinical (unspecified phase)
0.622 Remote Similarity NPD8093 Discontinued
0.6204 Remote Similarity NPD7271 Approved
0.6198 Remote Similarity NPD1643 Phase 3
0.6198 Remote Similarity NPD5473 Discontinued
0.6198 Remote Similarity NPD6452 Discontinued
0.6197 Remote Similarity NPD6770 Approved
0.6195 Remote Similarity NPD8169 Discontinued
0.6195 Remote Similarity NPD3947 Discontinued
0.6186 Remote Similarity NPD7482 Phase 2
0.6186 Remote Similarity NPD6160 Clinical (unspecified phase)
0.6186 Remote Similarity NPD7483 Phase 2
0.6186 Remote Similarity NPD3607 Clinical (unspecified phase)
0.6184 Remote Similarity NPD2510 Approved
0.6184 Remote Similarity NPD2509 Approved
0.6173 Remote Similarity NPD3486 Clinical (unspecified phase)
0.6165 Remote Similarity NPD8403 Phase 1
0.6162 Remote Similarity NPD8026 Phase 1
0.6162 Remote Similarity NPD972 Clinical (unspecified phase)
0.6154 Remote Similarity NPD4520 Approved
0.615 Remote Similarity NPD4174 Clinical (unspecified phase)
0.6147 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6146 Remote Similarity NPD6176 Phase 1

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3121625
ZINC  

Physicochemical Properties

Molecular Weight:  594.34
ALogP:  -0.1234
MLogP:  3.99
XLogP:  3.556
# Rotatable Bonds:  23
Polar Surface Area:  167.93
# H-Bond Aceptor:  10
# H-Bond Donor:  5
# Rings:  4
# Heavy Atoms:  43

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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