Natural Product: NPC475342

Natural Product ID:  NPC475342
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C31H38N2O9S2
Standard InCHIKey:  VFDHVMKCCDEIQX-KBGDTOIJSA-N
Standard InCHI:  InChI=1S/C31H38N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,20-23,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,20-,21-,22-,23-,25?,26+,30+,31+/m0/s1
Canonical SMILES:  C/C=C(/C(=O)C(C(C(C(=O)O[C@H]1C=COC=C2[C@@H]1N1C(=O)[C@]3(SC)[C@H](O)C4=CC=C[C@@H]([C@H]4N3C(=O)[C@@]1(C2)SC)O)C)O)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
NPO33429 menisporopsis theobromae bcc 3975 Species NA Eukaryota PMID[17067151]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 154800 nM 25537529
NPT91 Cell Line KB Homo sapiens IC50 > 30900 nM 25136754
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 > 30900 nM 18543965
NPT639 Cell Line NCI-H187 Homo sapiens IC50 = 22900 nM 17315955
NPT2 Others Unspecified IC50 = 29200 nM 26546220

  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 NPC475342 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
0.8085 Intermediate Similarity NPC97580
0.7808 Intermediate Similarity NPC41162
0.7755 Intermediate Similarity NPC120335
0.766 Intermediate Similarity NPC476155
0.766 Intermediate Similarity NPC17581
0.7483 Intermediate Similarity NPC470788
0.7292 Intermediate Similarity NPC470300
0.7248 Intermediate Similarity NPC247902
0.7248 Intermediate Similarity NPC262880
0.7181 Intermediate Similarity NPC309525
0.7179 Intermediate Similarity NPC475609
0.7083 Intermediate Similarity NPC272166
0.7063 Intermediate Similarity NPC276822
0.7034 Intermediate Similarity NPC66007
0.6993 Remote Similarity NPC469455
0.6879 Remote Similarity NPC82129
0.6623 Remote Similarity NPC11379
0.651 Remote Similarity NPC474984
0.6486 Remote Similarity NPC474995
0.6479 Remote Similarity NPC188785
0.6442 Remote Similarity NPC25025
0.6398 Remote Similarity NPC99864
0.6392 Remote Similarity NPC8325
0.6376 Remote Similarity NPC314550
0.6335 Remote Similarity NPC120420
0.6327 Remote Similarity NPC474099
0.6319 Remote Similarity NPC473289
0.6316 Remote Similarity NPC28542
0.6303 Remote Similarity NPC315848
0.6303 Remote Similarity NPC315210
0.6294 Remote Similarity NPC474985
0.6259 Remote Similarity NPC271562
0.6258 Remote Similarity NPC315188
0.625 Remote Similarity NPC477988
0.6242 Remote Similarity NPC469999
0.6242 Remote Similarity NPC469603
0.6233 Remote Similarity NPC133420
0.6194 Remote Similarity NPC477140
0.6194 Remote Similarity NPC477143
0.6185 Remote Similarity NPC314050
0.6185 Remote Similarity NPC315809
0.6184 Remote Similarity NPC103391
0.6184 Remote Similarity NPC472536
0.6173 Remote Similarity NPC133089
0.6169 Remote Similarity NPC174463
0.6169 Remote Similarity NPC235625
0.6139 Remote Similarity NPC211848
0.6125 Remote Similarity NPC173173
0.6125 Remote Similarity NPC471086
0.6118 Remote Similarity NPC471680
0.6098 Remote Similarity NPC239252
0.6098 Remote Similarity NPC473703
0.6093 Remote Similarity NPC476875
0.609 Remote Similarity NPC230849
0.6082 Remote Similarity NPC314358
0.6065 Remote Similarity NPC201889
0.6065 Remote Similarity NPC106791
0.6062 Remote Similarity NPC476951
0.6054 Remote Similarity NPC199831
0.6054 Remote Similarity NPC68001
0.6054 Remote Similarity NPC474828
0.6054 Remote Similarity NPC474827
0.6038 Remote Similarity NPC36254
0.6037 Remote Similarity NPC313348
0.6037 Remote Similarity NPC475987
0.6036 Remote Similarity NPC475278
0.6036 Remote Similarity NPC247776
0.6036 Remote Similarity NPC475266
0.6036 Remote Similarity NPC304299
0.6036 Remote Similarity NPC309450
0.6023 Remote Similarity NPC243412
0.6023 Remote Similarity NPC316008
0.6023 Remote Similarity NPC313867
0.6013 Remote Similarity NPC273185
0.6012 Remote Similarity NPC161644
0.6 Remote Similarity NPC6531
0.6 Remote Similarity NPC475642
0.6 Remote Similarity NPC329401
0.6 Remote Similarity NPC477987
0.599 Remote Similarity NPC329731
0.5988 Remote Similarity NPC25327
0.5987 Remote Similarity NPC58281
0.5987 Remote Similarity NPC21713
0.5987 Remote Similarity NPC475608
0.5986 Remote Similarity NPC474244
0.5975 Remote Similarity NPC314629
0.5969 Remote Similarity NPC184933
0.5969 Remote Similarity NPC59827
0.5965 Remote Similarity NPC315283
0.5965 Remote Similarity NPC314388
0.5965 Remote Similarity NPC476978
0.5962 Remote Similarity NPC471673
0.5951 Remote Similarity NPC307165
0.5951 Remote Similarity NPC215507
0.5949 Remote Similarity NPC23963
0.5941 Remote Similarity NPC71866
0.5938 Remote Similarity NPC477985
0.5938 Remote Similarity NPC326386
0.5938 Remote Similarity NPC471087
0.5935 Remote Similarity NPC30196
0.5933 Remote Similarity NPC176773
0.5926 Remote Similarity NPC220396
0.5922 Remote Similarity NPC327517
0.5922 Remote Similarity NPC321485
0.5922 Remote Similarity NPC319334
0.5922 Remote Similarity NPC322372
0.5922 Remote Similarity NPC317377
0.5915 Remote Similarity NPC316401
0.5915 Remote Similarity NPC261730
0.5909 Remote Similarity NPC469597
0.5906 Remote Similarity NPC469604
0.5906 Remote Similarity NPC142761
0.5901 Remote Similarity NPC474371
0.5897 Remote Similarity NPC65045
0.5894 Remote Similarity NPC171734
0.5894 Remote Similarity NPC207820
0.589 Remote Similarity NPC97861
0.589 Remote Similarity NPC316205
0.589 Remote Similarity NPC315387
0.5882 Remote Similarity NPC317362
0.5882 Remote Similarity NPC30911
0.5882 Remote Similarity NPC316984
0.5882 Remote Similarity NPC318930
0.5882 Remote Similarity NPC477462
0.5879 Remote Similarity NPC477527
0.5875 Remote Similarity NPC477990
0.5875 Remote Similarity NPC318445
0.5875 Remote Similarity NPC316133
0.5875 Remote Similarity NPC111162
0.5875 Remote Similarity NPC293550
0.5875 Remote Similarity NPC323168
0.5875 Remote Similarity NPC477989
0.5867 Remote Similarity NPC93179
0.5864 Remote Similarity NPC470903
0.5864 Remote Similarity NPC167763
0.5864 Remote Similarity NPC314282
0.5864 Remote Similarity NPC470112
0.5862 Remote Similarity NPC135121
0.586 Remote Similarity NPC476952
0.586 Remote Similarity NPC315974
0.586 Remote Similarity NPC471109
0.5858 Remote Similarity NPC473955
0.5855 Remote Similarity NPC298484
0.585 Remote Similarity NPC26597
0.5849 Remote Similarity NPC156379
0.5849 Remote Similarity NPC475383
0.5844 Remote Similarity NPC261750
0.5844 Remote Similarity NPC1111
0.5839 Remote Similarity NPC314512
0.5839 Remote Similarity NPC314451
0.5839 Remote Similarity NPC313333
0.5839 Remote Similarity NPC313342
0.5839 Remote Similarity NPC476877
0.5833 Remote Similarity NPC288629
0.5829 Remote Similarity NPC137627
0.5825 Remote Similarity NPC4910
0.5824 Remote Similarity NPC281104
0.5823 Remote Similarity NPC241050
0.5822 Remote Similarity NPC476344
0.5817 Remote Similarity NPC127578
0.5816 Remote Similarity NPC477526
0.5814 Remote Similarity NPC160222
0.5814 Remote Similarity NPC193753
0.5814 Remote Similarity NPC956
0.5806 Remote Similarity NPC475123
0.5806 Remote Similarity NPC193471
0.5806 Remote Similarity NPC130124
0.5806 Remote Similarity NPC475204
0.5806 Remote Similarity NPC309731
0.5805 Remote Similarity NPC471674
0.5805 Remote Similarity NPC201899
0.58 Remote Similarity NPC44514
0.58 Remote Similarity NPC64168
0.58 Remote Similarity NPC205176
0.5796 Remote Similarity NPC201968
0.5795 Remote Similarity NPC283783
0.5793 Remote Similarity NPC470539
0.5793 Remote Similarity NPC150041
0.5789 Remote Similarity NPC469800
0.5789 Remote Similarity NPC239762
0.5789 Remote Similarity NPC163392
0.5787 Remote Similarity NPC473341
0.5779 Remote Similarity NPC474411
0.5779 Remote Similarity NPC474431
0.5779 Remote Similarity NPC168758
0.5779 Remote Similarity NPC47857
0.5779 Remote Similarity NPC181510
0.5767 Remote Similarity NPC473249
0.5762 Remote Similarity NPC476876
0.5752 Remote Similarity NPC329305
0.5752 Remote Similarity NPC474891
0.5752 Remote Similarity NPC470536
0.575 Remote Similarity NPC470000
0.5747 Remote Similarity NPC477519
0.5747 Remote Similarity NPC201244
0.5747 Remote Similarity NPC477217
0.5742 Remote Similarity NPC273215
0.5742 Remote Similarity NPC268327
0.5742 Remote Similarity NPC60432
0.5742 Remote Similarity NPC295444

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475342 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
0.7083 Intermediate Similarity NPD1000 Clinical (unspecified phase)
0.6516 Remote Similarity NPD8273 Phase 1
0.6398 Remote Similarity NPD8415 Approved
0.6358 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6101 Remote Similarity NPD3677 Clinical (unspecified phase)
0.609 Remote Similarity NPD2645 Approved
0.6071 Remote Similarity NPD8384 Approved
0.6065 Remote Similarity NPD1773 Discontinued
0.6026 Remote Similarity NPD3159 Discontinued
0.6023 Remote Similarity NPD5265 Approved
0.6023 Remote Similarity NPD5264 Approved
0.5989 Remote Similarity NPD8414 Discontinued
0.5976 Remote Similarity NPD6077 Discontinued
0.5951 Remote Similarity NPD7751 Phase 1
0.5912 Remote Similarity NPD1806 Approved
0.5909 Remote Similarity NPD1376 Discontinued
0.5906 Remote Similarity NPD5193 Discontinued
0.5901 Remote Similarity NPD8451 Approved
0.59 Remote Similarity NPD7896 Approved
0.5886 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2204 Approved
0.5875 Remote Similarity NPD7642 Approved
0.5864 Remote Similarity NPD8448 Approved
0.586 Remote Similarity NPD7641 Discontinued
0.5854 Remote Similarity NPD8390 Approved
0.5854 Remote Similarity NPD8391 Approved
0.5854 Remote Similarity NPD8392 Approved
0.5839 Remote Similarity NPD8341 Approved
0.5839 Remote Similarity NPD8299 Approved
0.5839 Remote Similarity NPD8340 Approved
0.5839 Remote Similarity NPD8342 Approved
0.5824 Remote Similarity NPD2567 Approved
0.5824 Remote Similarity NPD2569 Approved
0.5823 Remote Similarity NPD2495 Phase 3
0.5823 Remote Similarity NPD7518 Approved
0.5823 Remote Similarity NPD7519 Approved
0.5823 Remote Similarity NPD7517 Approved
0.5813 Remote Similarity NPD2838 Clinical (unspecified phase)
0.5799 Remote Similarity NPD5767 Discontinued
0.5783 Remote Similarity NPD6845 Suspended
0.5767 Remote Similarity NPD7747 Phase 1
0.5767 Remote Similarity NPD7746 Phase 1
0.5765 Remote Similarity NPD5725 Approved
0.5765 Remote Similarity NPD6073 Approved
0.5762 Remote Similarity NPD777 Phase 3
0.5731 Remote Similarity NPD4126 Approved
0.5723 Remote Similarity NPD7260 Phase 2
0.5714 Remote Similarity NPD7623 Phase 3
0.5714 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5679 Remote Similarity NPD7829 Approved
0.5679 Remote Similarity NPD7830 Approved
0.566 Remote Similarity NPD2099 Approved
0.5652 Remote Similarity NPD6518 Discontinued
0.5652 Remote Similarity NPD8444 Approved
0.5635 Remote Similarity NPD5852 Approved
0.5635 Remote Similarity NPD5851 Approved
0.5625 Remote Similarity NPD2132 Phase 3
0.5617 Remote Similarity NPD1748 Approved
0.5617 Remote Similarity NPD8080 Discontinued
0.561 Remote Similarity NPD2148 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   16059793
ChEMBL   CHEMBL503796
ZINC  

Physicochemical Properties

Molecular Weight:  646.20
ALogP:  0.4076
MLogP:  3.44
XLogP:  -0.492
# Rotatable Bonds:  18
Polar Surface Area:  204.51
# H-Bond Aceptor:  11
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  44

Download Data

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