Natural Product: NPC5324

Natural Product ID:  NPC5324
Common Name:   Benzylsulfanylmethylbenzene
IUPAC Name:   benzylsulfanylmethylbenzene
Synonyms:  
Molecular Formula:   C14H14S
Standard InCHIKey:  LUFPJJNWMYZRQE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Canonical SMILES:  S(Cc1ccccc1)Cc1ccccc1
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
NPO29460 Petiveria alliacea Species Petiveriaceae Eukaryota HerDing*
NPO29460 Petiveria alliacea Species Petiveriaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 316.2 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 25918.5 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT98 Individual Protein HERG Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 326.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15308.5 nM PubChem BioAssay data set
NPT535 Individual Protein Parathyroid hormone receptor Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43145.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43507.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48816.5 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 38776.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 60944.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21623.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34271.4 nM PubChem BioAssay data set

  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 NPC5324 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
0.9231 High Similarity NPC36440
0.8806 High Similarity NPC52330
0.8615 High Similarity NPC45255
0.8594 High Similarity NPC114327
0.8594 High Similarity NPC36357
0.8333 Intermediate Similarity NPC246588
0.8209 Intermediate Similarity NPC200745
0.8209 Intermediate Similarity NPC22786
0.8125 Intermediate Similarity NPC149436
0.8088 Intermediate Similarity NPC113670
0.8088 Intermediate Similarity NPC22627
0.8 Intermediate Similarity NPC198841
0.8 Intermediate Similarity NPC269586
0.7971 Intermediate Similarity NPC291066
0.7941 Intermediate Similarity NPC71009
0.7879 Intermediate Similarity NPC212114
0.7879 Intermediate Similarity NPC120441
0.7879 Intermediate Similarity NPC300345
0.7879 Intermediate Similarity NPC65873
0.7846 Intermediate Similarity NPC277704
0.7761 Intermediate Similarity NPC8235
0.7746 Intermediate Similarity NPC267443
0.7647 Intermediate Similarity NPC169110
0.7647 Intermediate Similarity NPC147062
0.7639 Intermediate Similarity NPC181786
0.7561 Intermediate Similarity NPC148231
0.7536 Intermediate Similarity NPC238023
0.7536 Intermediate Similarity NPC150196
0.7536 Intermediate Similarity NPC310758
0.7536 Intermediate Similarity NPC54368
0.7536 Intermediate Similarity NPC210849
0.7536 Intermediate Similarity NPC248705
0.7536 Intermediate Similarity NPC135924
0.7534 Intermediate Similarity NPC213570
0.7534 Intermediate Similarity NPC473206
0.7534 Intermediate Similarity NPC246822
0.7534 Intermediate Similarity NPC139416
0.75 Intermediate Similarity NPC64270
0.7432 Intermediate Similarity NPC251490
0.7432 Intermediate Similarity NPC263385
0.7432 Intermediate Similarity NPC72670
0.7429 Intermediate Similarity NPC66517
0.7429 Intermediate Similarity NPC29680
0.7333 Intermediate Similarity NPC135433
0.7333 Intermediate Similarity NPC1008
0.7333 Intermediate Similarity NPC226999
0.7333 Intermediate Similarity NPC280135
0.7333 Intermediate Similarity NPC158028
0.7333 Intermediate Similarity NPC39799
0.7333 Intermediate Similarity NPC87099
0.7333 Intermediate Similarity NPC193578
0.7324 Intermediate Similarity NPC88566
0.7324 Intermediate Similarity NPC21211
0.7237 Intermediate Similarity NPC212463
0.7237 Intermediate Similarity NPC1901
0.7222 Intermediate Similarity NPC198023
0.7222 Intermediate Similarity NPC155172
0.7222 Intermediate Similarity NPC32312
0.7143 Intermediate Similarity NPC147578
0.7143 Intermediate Similarity NPC258492
0.7143 Intermediate Similarity NPC96835
0.7123 Intermediate Similarity NPC178527
0.7083 Intermediate Similarity NPC50266
0.7083 Intermediate Similarity NPC45756
0.7051 Intermediate Similarity NPC307195
0.7042 Intermediate Similarity NPC200624
0.7027 Intermediate Similarity NPC6107
0.7013 Intermediate Similarity NPC244738
0.7013 Intermediate Similarity NPC54269
0.6986 Remote Similarity NPC264470
0.6957 Remote Similarity NPC275104
0.6933 Remote Similarity NPC311343
0.6933 Remote Similarity NPC82770
0.6933 Remote Similarity NPC78954
0.6933 Remote Similarity NPC239931
0.6892 Remote Similarity NPC289915
0.6892 Remote Similarity NPC113837
0.6875 Remote Similarity NPC9796
0.6875 Remote Similarity NPC179726
0.6857 Remote Similarity NPC469807
0.6842 Remote Similarity NPC169222
0.6842 Remote Similarity NPC98880
0.6842 Remote Similarity NPC16190
0.6842 Remote Similarity NPC235059
0.6829 Remote Similarity NPC475573
0.6829 Remote Similarity NPC475289
0.679 Remote Similarity NPC66270
0.679 Remote Similarity NPC245896
0.679 Remote Similarity NPC255345
0.6753 Remote Similarity NPC95289
0.6753 Remote Similarity NPC229235
0.675 Remote Similarity NPC302129
0.6719 Remote Similarity NPC11150
0.6711 Remote Similarity NPC22760
0.6709 Remote Similarity NPC299134
0.6707 Remote Similarity NPC272260
0.6707 Remote Similarity NPC151405
0.6707 Remote Similarity NPC159661
0.6707 Remote Similarity NPC139901
0.6667 Remote Similarity NPC155429
0.6667 Remote Similarity NPC326200
0.6667 Remote Similarity NPC249018
0.6667 Remote Similarity NPC3190
0.6667 Remote Similarity NPC53492
0.6667 Remote Similarity NPC74458
0.6667 Remote Similarity NPC208302
0.6627 Remote Similarity NPC95868
0.6627 Remote Similarity NPC184030
0.6627 Remote Similarity NPC50063
0.6627 Remote Similarity NPC164449
0.6627 Remote Similarity NPC71664
0.6627 Remote Similarity NPC315216
0.6623 Remote Similarity NPC297358
0.6623 Remote Similarity NPC200936
0.6588 Remote Similarity NPC474088
0.6582 Remote Similarity NPC285679
0.6582 Remote Similarity NPC271437
0.6548 Remote Similarity NPC273033
0.6548 Remote Similarity NPC165212
0.6548 Remote Similarity NPC12936
0.6538 Remote Similarity NPC219246
0.6506 Remote Similarity NPC8981
0.65 Remote Similarity NPC112609
0.65 Remote Similarity NPC108218
0.65 Remote Similarity NPC122327
0.65 Remote Similarity NPC208075
0.65 Remote Similarity NPC113000
0.6471 Remote Similarity NPC283012
0.6471 Remote Similarity NPC475199
0.6471 Remote Similarity NPC73637
0.6471 Remote Similarity NPC121478
0.6444 Remote Similarity NPC185501
0.6429 Remote Similarity NPC477703
0.6429 Remote Similarity NPC195713
0.642 Remote Similarity NPC206800
0.642 Remote Similarity NPC32203
0.642 Remote Similarity NPC276699
0.642 Remote Similarity NPC98976
0.642 Remote Similarity NPC189371
0.6395 Remote Similarity NPC273758
0.6395 Remote Similarity NPC125549
0.6395 Remote Similarity NPC119677
0.6395 Remote Similarity NPC208183
0.6395 Remote Similarity NPC243289
0.6341 Remote Similarity NPC110264
0.6341 Remote Similarity NPC139658
0.6341 Remote Similarity NPC175393
0.6341 Remote Similarity NPC271642
0.6329 Remote Similarity NPC105991
0.6322 Remote Similarity NPC133162
0.6322 Remote Similarity NPC95429
0.6322 Remote Similarity NPC169016
0.6304 Remote Similarity NPC473661
0.6265 Remote Similarity NPC3672
0.6265 Remote Similarity NPC245966
0.6265 Remote Similarity NPC298023
0.6265 Remote Similarity NPC98269
0.6265 Remote Similarity NPC325662
0.6265 Remote Similarity NPC287790
0.6265 Remote Similarity NPC290638
0.6265 Remote Similarity NPC329318
0.625 Remote Similarity NPC99482
0.625 Remote Similarity NPC475710
0.625 Remote Similarity NPC125144
0.625 Remote Similarity NPC123476
0.625 Remote Similarity NPC121708
0.619 Remote Similarity NPC224544
0.619 Remote Similarity NPC12857
0.619 Remote Similarity NPC103488
0.619 Remote Similarity NPC2785
0.619 Remote Similarity NPC76455
0.619 Remote Similarity NPC285470
0.619 Remote Similarity NPC176228
0.619 Remote Similarity NPC50192
0.619 Remote Similarity NPC137847
0.619 Remote Similarity NPC36342
0.618 Remote Similarity NPC203076
0.6163 Remote Similarity NPC71795
0.6118 Remote Similarity NPC469894
0.6118 Remote Similarity NPC167577
0.6118 Remote Similarity NPC170484
0.6118 Remote Similarity NPC300205
0.6118 Remote Similarity NPC78517
0.6111 Remote Similarity NPC69057
0.6092 Remote Similarity NPC99240
0.6071 Remote Similarity NPC66655
0.6047 Remote Similarity NPC17408
0.6047 Remote Similarity NPC285716
0.6047 Remote Similarity NPC190567
0.6047 Remote Similarity NPC127343
0.6047 Remote Similarity NPC157055
0.6047 Remote Similarity NPC164086
0.6047 Remote Similarity NPC121800
0.6047 Remote Similarity NPC328178
0.6047 Remote Similarity NPC309279
0.6047 Remote Similarity NPC192623
0.6044 Remote Similarity NPC267262
0.6044 Remote Similarity NPC262393
0.6023 Remote Similarity NPC324835
0.6023 Remote Similarity NPC477770

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC5324 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
0.8088 Intermediate Similarity NPD675 Discontinued
0.7711 Intermediate Similarity NPD1629 Approved
0.7711 Intermediate Similarity NPD1628 Approved
0.7619 Intermediate Similarity NPD4728 Approved
0.7222 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD2811 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD5206 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD3456 Approved
0.7191 Intermediate Similarity NPD3457 Approved
0.7191 Intermediate Similarity NPD3458 Approved
0.7013 Intermediate Similarity NPD9728 Phase 1
0.6882 Remote Similarity NPD6354 Discontinued
0.6875 Remote Similarity NPD4144 Approved
0.6875 Remote Similarity NPD4147 Approved
0.6842 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3832 Clinical (unspecified phase)
0.6786 Remote Similarity NPD423 Phase 3
0.6707 Remote Similarity NPD1475 Approved
0.6667 Remote Similarity NPD292 Approved
0.6667 Remote Similarity NPD294 Approved
0.6627 Remote Similarity NPD3979 Approved
0.6627 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6627 Remote Similarity NPD3981 Approved
0.6627 Remote Similarity NPD3903 Approved
0.6627 Remote Similarity NPD1617 Discontinued
0.6627 Remote Similarity NPD3904 Approved
0.6623 Remote Similarity NPD1673 Approved
0.6596 Remote Similarity NPD4007 Approved
0.6596 Remote Similarity NPD4008 Approved
0.6556 Remote Similarity NPD1007 Discontinued
0.6548 Remote Similarity NPD4026 Approved
0.6548 Remote Similarity NPD4027 Approved
0.6548 Remote Similarity NPD942 Approved
0.6548 Remote Similarity NPD3035 Approved
0.65 Remote Similarity NPD9591 Approved
0.65 Remote Similarity NPD9589 Approved
0.65 Remote Similarity NPD9593 Approved
0.65 Remote Similarity NPD9590 Approved
0.65 Remote Similarity NPD80 Approved
0.65 Remote Similarity NPD9594 Approved
0.65 Remote Similarity NPD9592 Approved
0.65 Remote Similarity NPD9588 Approved
0.65 Remote Similarity NPD505 Clinical (unspecified phase)
0.6471 Remote Similarity NPD4169 Approved
0.6471 Remote Similarity NPD4170 Approved
0.6471 Remote Similarity NPD4701 Clinical (unspecified phase)
0.6429 Remote Similarity NPD914 Suspended
0.642 Remote Similarity NPD9716 Approved
0.6395 Remote Similarity NPD4635 Approved
0.6395 Remote Similarity NPD1185 Approved
0.6395 Remote Similarity NPD2001 Discontinued
0.6392 Remote Similarity NPD744 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3459 Approved
0.6327 Remote Similarity NPD2980 Phase 2
0.6322 Remote Similarity NPD3427 Approved
0.6322 Remote Similarity NPD2539 Approved
0.6322 Remote Similarity NPD3429 Approved
0.6322 Remote Similarity NPD5178 Approved
0.6322 Remote Similarity NPD4544 Approved
0.6322 Remote Similarity NPD2538 Approved
0.6265 Remote Similarity NPD603 Approved
0.6263 Remote Similarity NPD2833 Approved
0.6263 Remote Similarity NPD2834 Approved
0.625 Remote Similarity NPD1796 Phase 3
0.625 Remote Similarity NPD4737 Phase 2
0.625 Remote Similarity NPD5916 Discontinued
0.6235 Remote Similarity NPD260 Discontinued
0.6214 Remote Similarity NPD4991 Discontinued
0.6207 Remote Similarity NPD3971 Phase 1
0.6207 Remote Similarity NPD5288 Clinical (unspecified phase)
0.619 Remote Similarity NPD227 Approved
0.619 Remote Similarity NPD293 Approved
0.619 Remote Similarity NPD296 Approved
0.619 Remote Similarity NPD9397 Approved
0.619 Remote Similarity NPD9393 Approved
0.619 Remote Similarity NPD295 Approved
0.619 Remote Similarity NPD79 Approved
0.619 Remote Similarity NPD9564 Approved
0.619 Remote Similarity NPD225 Approved
0.619 Remote Similarity NPD9563 Approved
0.6186 Remote Similarity NPD1795 Discontinued
0.618 Remote Similarity NPD4409 Approved
0.618 Remote Similarity NPD4636 Approved
0.618 Remote Similarity NPD5252 Clinical (unspecified phase)
0.618 Remote Similarity NPD4406 Approved
0.6176 Remote Similarity NPD2298 Clinical (unspecified phase)
0.6118 Remote Similarity NPD1053 Approved
0.6118 Remote Similarity NPD590 Approved
0.6118 Remote Similarity NPD1051 Approved
0.6118 Remote Similarity NPD1052 Approved
0.6118 Remote Similarity NPD508 Approved
0.6118 Remote Similarity NPD507 Approved
0.6118 Remote Similarity NPD589 Approved
0.6111 Remote Similarity NPD3428 Approved
0.6111 Remote Similarity NPD2002 Discontinued
0.6111 Remote Similarity NPD3426 Approved
0.6111 Remote Similarity NPD4145 Approved
0.6111 Remote Similarity NPD4146 Approved
0.6105 Remote Similarity NPD3093 Approved
0.6095 Remote Similarity NPD5063 Approved
0.6095 Remote Similarity NPD5064 Approved
0.6071 Remote Similarity NPD9294 Approved
0.6061 Remote Similarity NPD1387 Phase 1
0.6047 Remote Similarity NPD5372 Approved
0.6047 Remote Similarity NPD5371 Approved
0.6044 Remote Similarity NPD5675 Discontinued
0.6044 Remote Similarity NPD3345 Approved
0.6023 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5278 Discontinued
0.6 Remote Similarity NPD1267 Approved
0.6 Remote Similarity NPD1697 Approved
0.6 Remote Similarity NPD1265 Approved
0.5978 Remote Similarity NPD5656 Clinical (unspecified phase)
0.5977 Remote Similarity NPD472 Approved
0.5977 Remote Similarity NPD226 Approved
0.596 Remote Similarity NPD1386 Phase 1
0.593 Remote Similarity NPD9490 Approved
0.5926 Remote Similarity NPD4660 Discontinued
0.5922 Remote Similarity NPD7156 Discontinued
0.5914 Remote Similarity NPD5915 Approved
0.5914 Remote Similarity NPD3346 Approved
0.5914 Remote Similarity NPD3344 Approved
0.5876 Remote Similarity NPD1672 Phase 2
0.5872 Remote Similarity NPD6360 Discontinued
0.587 Remote Similarity NPD9184 Approved
0.587 Remote Similarity NPD9186 Approved
0.5865 Remote Similarity NPD1317 Discontinued
0.5857 Remote Similarity NPD9072 Clinical (unspecified phase)
0.5851 Remote Similarity NPD2997 Approved
0.5851 Remote Similarity NPD3000 Approved
0.5851 Remote Similarity NPD1239 Approved
0.5851 Remote Similarity NPD4543 Discontinued
0.5851 Remote Similarity NPD2998 Approved
0.5849 Remote Similarity NPD1279 Clinical (unspecified phase)
0.5849 Remote Similarity NPD5661 Approved
0.5849 Remote Similarity NPD5662 Approved
0.5843 Remote Similarity NPD263 Approved
0.5843 Remote Similarity NPD831 Approved
0.5843 Remote Similarity NPD9491 Approved
0.5843 Remote Similarity NPD262 Approved
0.5843 Remote Similarity NPD830 Approved
0.5842 Remote Similarity NPD488 Approved
0.5842 Remote Similarity NPD489 Approved
0.5806 Remote Similarity NPD913 Clinical (unspecified phase)
0.58 Remote Similarity NPD4321 Approved
0.5794 Remote Similarity NPD1280 Clinical (unspecified phase)
0.5789 Remote Similarity NPD4405 Approved
0.5789 Remote Similarity NPD4407 Approved
0.5789 Remote Similarity NPD4408 Approved
0.5789 Remote Similarity NPD1508 Approved
0.578 Remote Similarity NPD3907 Clinical (unspecified phase)
0.5778 Remote Similarity NPD785 Approved
0.5778 Remote Similarity NPD9395 Approved
0.5761 Remote Similarity NPD1282 Approved
0.5761 Remote Similarity NPD650 Approved
0.5758 Remote Similarity NPD1067 Discontinued
0.5741 Remote Similarity NPD5589 Approved
0.5729 Remote Similarity NPD4545 Approved
0.5729 Remote Similarity NPD1202 Approved
0.5729 Remote Similarity NPD1409 Phase 3
0.5729 Remote Similarity NPD6548 Approved
0.5729 Remote Similarity NPD837 Approved
0.5729 Remote Similarity NPD2878 Approved
0.5729 Remote Similarity NPD3982 Approved
0.5729 Remote Similarity NPD1563 Approved
0.5729 Remote Similarity NPD6549 Approved
0.5729 Remote Similarity NPD4542 Approved
0.5729 Remote Similarity NPD3980 Approved
0.5728 Remote Similarity NPD9702 Discontinued
0.5714 Remote Similarity NPD5734 Clinical (unspecified phase)
0.5714 Remote Similarity NPD2208 Approved
0.5714 Remote Similarity NPD2205 Approved
0.5714 Remote Similarity NPD9505 Clinical (unspecified phase)
0.5701 Remote Similarity NPD5277 Phase 2
0.5701 Remote Similarity NPD2810 Discontinued
0.5686 Remote Similarity NPD3407 Phase 3
0.5676 Remote Similarity NPD430 Discontinued
0.567 Remote Similarity NPD2933 Approved
0.567 Remote Similarity NPD2934 Approved
0.567 Remote Similarity NPD4094 Approved
0.567 Remote Similarity NPD688 Clinical (unspecified phase)
0.567 Remote Similarity NPD3772 Phase 3
0.567 Remote Similarity NPD5554 Approved
0.5667 Remote Similarity NPD4000 Phase 3
0.5667 Remote Similarity NPD9303 Approved
0.5652 Remote Similarity NPD305 Approved
0.5652 Remote Similarity NPD3099 Discontinued
0.5652 Remote Similarity NPD304 Approved
0.5636 Remote Similarity NPD3797 Approved
0.5636 Remote Similarity NPD5550 Approved
0.5636 Remote Similarity NPD5549 Approved
0.5619 Remote Similarity NPD2242 Phase 1
0.5618 Remote Similarity NPD9250 Approved
0.5614 Remote Similarity NPD4480 Approved
0.5612 Remote Similarity NPD6472 Discontinued
0.5612 Remote Similarity NPD1843 Approved
0.5612 Remote Similarity NPD838 Approved
0.5612 Remote Similarity NPD2859 Approved
0.5612 Remote Similarity NPD2507 Clinical (unspecified phase)
0.5612 Remote Similarity NPD2860 Approved

Structure

External Identifiers

PubChem CID   10867
ChEMBL   CHEMBL1369381
ZINC  

Physicochemical Properties

Molecular Weight:  214.08
ALogP:  0.6138
MLogP:  2.89
XLogP:  6.997
# Rotatable Bonds:  4
Polar Surface Area:  25.3
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  15

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs