Natural Product: NPC226601

Natural Product ID:  NPC226601
Common Name:   N,N-Dimethyl-5-(Methylthio)Varacin
IUPAC Name:   2-(6,7-dimethoxy-8-methylsulfanyl-1,2,3,4,5-benzopentathiepin-9-yl)-N,N-dimethylethanamine
Synonyms:  
Molecular Formula:   C13H19NO2S6
Standard InCHIKey:  IEMAUJASUZILRA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H19NO2S6/c1-14(2)7-6-8-11(17-5)9(15-3)10(16-4)13-12(8)18-20-22-21-19-13/h6-7H2,1-5H3
Canonical SMILES:  CSc1c(CCN(C)C)c2SSSSSc2c(c1OC)OC
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
NPO32940 lissoclinum cf. badium Species Didemnidae Eukaryota Indonesia PMID[17269824]
NPO17937 [hypocrea] muroiana Species Hypocreaceae Eukaryota UNPD*
NPO5938 Veronica filiformis Species Plantaginaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3481 Organism Mucor hiemalis Mucor hiemalis IZ = 26.2 mm 17269824
NPT3481 Organism Mucor hiemalis Mucor hiemalis IZ = 19.6 mm 17269824
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IZ = 15.2 mm 17269824
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 14.2 mm 17269824
NPT19 Organism Escherichia coli Escherichia coli IZ = 17.1 mm 17269824
NPT19 Organism Escherichia coli Escherichia coli IZ = 13.1 mm 17269824
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IZ = 10.5 mm 17269824
NPT2 Others Unspecified EC50 = 150 nM 17269824

  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 NPC226601 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
0.971 High Similarity NPC69623
0.9444 High Similarity NPC291583
0.9444 High Similarity NPC191200
0.911 High Similarity NPC298924
0.911 High Similarity NPC28414
0.8933 High Similarity NPC257143
0.8881 High Similarity NPC261940
0.8662 High Similarity NPC177023
0.8456 Intermediate Similarity NPC296858
0.8333 Intermediate Similarity NPC94292
0.8302 Intermediate Similarity NPC130921
0.8288 Intermediate Similarity NPC59661
0.8243 Intermediate Similarity NPC474553
0.7962 Intermediate Similarity NPC131440
0.7933 Intermediate Similarity NPC475698
0.7727 Intermediate Similarity NPC474652
0.7727 Intermediate Similarity NPC474649
0.6959 Remote Similarity NPC298486
0.6802 Remote Similarity NPC206941
0.6753 Remote Similarity NPC160193
0.6732 Remote Similarity NPC172403
0.6667 Remote Similarity NPC120075
0.6645 Remote Similarity NPC262641
0.6603 Remote Similarity NPC476570
0.6541 Remote Similarity NPC11147
0.65 Remote Similarity NPC231884
0.65 Remote Similarity NPC42793
0.65 Remote Similarity NPC167944
0.648 Remote Similarity NPC20395
0.6456 Remote Similarity NPC118419
0.6452 Remote Similarity NPC301713
0.6429 Remote Similarity NPC105513
0.6415 Remote Similarity NPC160692
0.641 Remote Similarity NPC153990
0.6398 Remote Similarity NPC131204
0.6398 Remote Similarity NPC7018
0.6398 Remote Similarity NPC416184
0.6398 Remote Similarity NPC301050
0.638 Remote Similarity NPC314682
0.6364 Remote Similarity NPC140359
0.6364 Remote Similarity NPC13020
0.6358 Remote Similarity NPC253429
0.6341 Remote Similarity NPC188163
0.6341 Remote Similarity NPC474915
0.6341 Remote Similarity NPC328750
0.6341 Remote Similarity NPC213206
0.634 Remote Similarity NPC211992
0.6316 Remote Similarity NPC206372
0.6316 Remote Similarity NPC203424
0.6306 Remote Similarity NPC291847
0.6287 Remote Similarity NPC110337
0.6265 Remote Similarity NPC128019
0.6265 Remote Similarity NPC476567
0.6265 Remote Similarity NPC136860
0.6258 Remote Similarity NPC193528
0.625 Remote Similarity NPC473934
0.625 Remote Similarity NPC214869
0.625 Remote Similarity NPC130595
0.625 Remote Similarity NPC93882
0.6242 Remote Similarity NPC323204
0.6224 Remote Similarity NPC292792
0.622 Remote Similarity NPC210086
0.6211 Remote Similarity NPC6854
0.6211 Remote Similarity NPC313737
0.6211 Remote Similarity NPC285078
0.619 Remote Similarity NPC185838
0.619 Remote Similarity NPC130926
0.619 Remote Similarity NPC145304
0.6188 Remote Similarity NPC114102
0.6173 Remote Similarity NPC218530
0.6164 Remote Similarity NPC155838
0.6135 Remote Similarity NPC475828
0.6125 Remote Similarity NPC195749
0.6125 Remote Similarity NPC52029
0.6125 Remote Similarity NPC35961
0.6121 Remote Similarity NPC231572
0.6118 Remote Similarity NPC191376
0.6118 Remote Similarity NPC179825
0.6118 Remote Similarity NPC321505
0.6118 Remote Similarity NPC51957
0.6118 Remote Similarity NPC476144
0.6118 Remote Similarity NPC210437
0.6118 Remote Similarity NPC16107
0.6118 Remote Similarity NPC476151
0.6118 Remote Similarity NPC106295
0.6104 Remote Similarity NPC321133
0.6087 Remote Similarity NPC329595
0.6087 Remote Similarity NPC326599
0.6087 Remote Similarity NPC308885
0.6087 Remote Similarity NPC255550
0.6084 Remote Similarity NPC12714
0.6084 Remote Similarity NPC310905
0.6082 Remote Similarity NPC246587
0.6082 Remote Similarity NPC24233
0.6082 Remote Similarity NPC7467
0.6082 Remote Similarity NPC135538
0.6082 Remote Similarity NPC147390
0.6082 Remote Similarity NPC476571
0.6082 Remote Similarity NPC428
0.6082 Remote Similarity NPC475959
0.6082 Remote Similarity NPC130941
0.6081 Remote Similarity NPC137685
0.6061 Remote Similarity NPC252107
0.6047 Remote Similarity NPC211296
0.6047 Remote Similarity NPC219162
0.6047 Remote Similarity NPC92541
0.6047 Remote Similarity NPC477565
0.6047 Remote Similarity NPC103379
0.6036 Remote Similarity NPC294249
0.6012 Remote Similarity NPC88249
0.6012 Remote Similarity NPC138438
0.6012 Remote Similarity NPC97221
0.6012 Remote Similarity NPC908
0.6012 Remote Similarity NPC151895
0.6012 Remote Similarity NPC220858
0.6012 Remote Similarity NPC274026
0.6012 Remote Similarity NPC192768
0.6012 Remote Similarity NPC13397
0.6 Remote Similarity NPC137172
0.6 Remote Similarity NPC475557
0.6 Remote Similarity NPC191302
0.6 Remote Similarity NPC99798
0.6 Remote Similarity NPC157740
0.6 Remote Similarity NPC99078
0.6 Remote Similarity NPC251571
0.6 Remote Similarity NPC145446
0.5989 Remote Similarity NPC148014
0.5989 Remote Similarity NPC65490
0.5989 Remote Similarity NPC40389
0.5989 Remote Similarity NPC129603
0.5989 Remote Similarity NPC315707
0.5989 Remote Similarity NPC78359
0.5988 Remote Similarity NPC37144
0.5988 Remote Similarity NPC59907
0.5986 Remote Similarity NPC258171
0.5977 Remote Similarity NPC476568
0.5977 Remote Similarity NPC476579
0.5977 Remote Similarity NPC8337
0.5977 Remote Similarity NPC81733
0.5977 Remote Similarity NPC85747
0.5977 Remote Similarity NPC218575
0.5977 Remote Similarity NPC326316
0.5976 Remote Similarity NPC167096
0.5964 Remote Similarity NPC225745
0.5964 Remote Similarity NPC312770
0.5964 Remote Similarity NPC160607
0.5964 Remote Similarity NPC14600
0.5964 Remote Similarity NPC95366
0.5964 Remote Similarity NPC204848
0.5964 Remote Similarity NPC41473
0.5964 Remote Similarity NPC194359
0.5964 Remote Similarity NPC470707
0.5964 Remote Similarity NPC220923
0.5964 Remote Similarity NPC28641
0.5964 Remote Similarity NPC248505
0.5963 Remote Similarity NPC246974
0.5963 Remote Similarity NPC147247
0.596 Remote Similarity NPC204120
0.596 Remote Similarity NPC165106
0.5954 Remote Similarity NPC60538
0.5954 Remote Similarity NPC470088
0.5954 Remote Similarity NPC207824
0.5951 Remote Similarity NPC318862
0.5943 Remote Similarity NPC210148
0.5943 Remote Similarity NPC148898
0.5943 Remote Similarity NPC476580
0.5943 Remote Similarity NPC133011
0.5943 Remote Similarity NPC82285
0.5943 Remote Similarity NPC233029
0.5939 Remote Similarity NPC196609
0.5939 Remote Similarity NPC73883
0.5939 Remote Similarity NPC96406
0.5939 Remote Similarity NPC205178
0.5939 Remote Similarity NPC255817
0.5939 Remote Similarity NPC277042
0.5939 Remote Similarity NPC136330
0.5939 Remote Similarity NPC251454
0.5939 Remote Similarity NPC230698
0.5939 Remote Similarity NPC180647
0.5938 Remote Similarity NPC156944
0.5938 Remote Similarity NPC251466
0.5933 Remote Similarity NPC8547
0.5933 Remote Similarity NPC173746
0.5933 Remote Similarity NPC156840
0.5933 Remote Similarity NPC257124
0.5933 Remote Similarity NPC21890
0.593 Remote Similarity NPC144863
0.593 Remote Similarity NPC253883
0.593 Remote Similarity NPC95075
0.593 Remote Similarity NPC90844
0.5928 Remote Similarity NPC299583
0.5922 Remote Similarity NPC18402
0.5922 Remote Similarity NPC165797
0.5912 Remote Similarity NPC300955
0.5906 Remote Similarity NPC189908
0.5901 Remote Similarity NPC186898
0.5901 Remote Similarity NPC291449
0.5901 Remote Similarity NPC41331
0.5886 Remote Similarity NPC76213
0.5886 Remote Similarity NPC277669

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC226601 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
0.7035 Intermediate Similarity NPD5708 Clinical (unspecified phase)
0.6797 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6753 Remote Similarity NPD2669 Clinical (unspecified phase)
0.671 Remote Similarity NPD5718 Phase 2
0.6568 Remote Similarity NPD1757 Discontinued
0.65 Remote Similarity NPD6895 Approved
0.65 Remote Similarity NPD6896 Approved
0.6481 Remote Similarity NPD5085 Clinical (unspecified phase)
0.6457 Remote Similarity NPD7802 Discontinued
0.6456 Remote Similarity NPD554 Clinical (unspecified phase)
0.6407 Remote Similarity NPD4739 Approved
0.6404 Remote Similarity NPD730 Discontinued
0.6395 Remote Similarity NPD487 Discontinued
0.6369 Remote Similarity NPD2236 Approved
0.6358 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6358 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6341 Remote Similarity NPD4664 Clinical (unspecified phase)
0.6335 Remote Similarity NPD2653 Approved
0.6316 Remote Similarity NPD4179 Approved
0.6316 Remote Similarity NPD1642 Discontinued
0.6316 Remote Similarity NPD4180 Approved
0.6257 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6257 Remote Similarity NPD746 Clinical (unspecified phase)
0.625 Remote Similarity NPD2674 Phase 3
0.6235 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6228 Remote Similarity NPD5241 Discontinued
0.6205 Remote Similarity NPD4162 Approved
0.6205 Remote Similarity NPD3060 Approved
0.6203 Remote Similarity NPD5188 Clinical (unspecified phase)
0.6196 Remote Similarity NPD6111 Discontinued
0.619 Remote Similarity NPD7124 Phase 2
0.6131 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6127 Remote Similarity NPD6875 Approved
0.6127 Remote Similarity NPD6876 Approved
0.6124 Remote Similarity NPD2644 Approved
0.6118 Remote Similarity NPD4584 Approved
0.6104 Remote Similarity NPD2667 Approved
0.6104 Remote Similarity NPD2668 Approved
0.6095 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6092 Remote Similarity NPD7110 Phase 1
0.6092 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6087 Remote Similarity NPD3144 Approved
0.6087 Remote Similarity NPD3145 Approved
0.6082 Remote Similarity NPD6890 Discontinued
0.608 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6047 Remote Similarity NPD3641 Approved
0.6047 Remote Similarity NPD3640 Phase 3
0.6047 Remote Similarity NPD3639 Approved
0.6038 Remote Similarity NPD7905 Discontinued
0.6024 Remote Similarity NPD2161 Phase 2
0.6023 Remote Similarity NPD1424 Approved
0.6023 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6012 Remote Similarity NPD4237 Approved
0.6012 Remote Similarity NPD4210 Discontinued
0.6012 Remote Similarity NPD4236 Phase 3
0.6 Remote Similarity NPD6066 Clinical (unspecified phase)
0.5989 Remote Similarity NPD2563 Approved
0.5989 Remote Similarity NPD2560 Approved
0.5988 Remote Similarity NPD1375 Discontinued
0.5988 Remote Similarity NPD1803 Phase 3
0.5987 Remote Similarity NPD1244 Clinical (unspecified phase)
0.5977 Remote Similarity NPD4017 Approved
0.596 Remote Similarity NPD5283 Phase 1
0.5955 Remote Similarity NPD3075 Approved
0.5954 Remote Similarity NPD6030 Approved
0.5954 Remote Similarity NPD6031 Approved
0.5952 Remote Similarity NPD7153 Discontinued
0.5952 Remote Similarity NPD1044 Clinical (unspecified phase)
0.5941 Remote Similarity NPD5307 Clinical (unspecified phase)
0.5939 Remote Similarity NPD2492 Phase 1
0.5933 Remote Similarity NPD228 Approved
0.593 Remote Similarity NPD1754 Clinical (unspecified phase)
0.592 Remote Similarity NPD3686 Approved
0.592 Remote Similarity NPD3687 Approved
0.5917 Remote Similarity NPD5177 Phase 3
0.5909 Remote Similarity NPD4773 Phase 2
0.5909 Remote Similarity NPD4772 Phase 2
0.5896 Remote Similarity NPD3647 Clinical (unspecified phase)
0.5886 Remote Similarity NPD6813 Clinical (unspecified phase)
0.5886 Remote Similarity NPD7261 Clinical (unspecified phase)
0.5886 Remote Similarity NPD2230 Approved
0.5886 Remote Similarity NPD2232 Approved
0.5886 Remote Similarity NPD2233 Approved
0.5882 Remote Similarity NPD6658 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6331 Phase 2
0.5876 Remote Similarity NPD7298 Approved
0.5876 Remote Similarity NPD5720 Discontinued
0.5872 Remote Similarity NPD3124 Discontinued
0.586 Remote Similarity NPD1671 Clinical (unspecified phase)
0.5858 Remote Similarity NPD1372 Clinical (unspecified phase)
0.5854 Remote Similarity NPD2245 Discovery
0.5849 Remote Similarity NPD1420 Approved
0.5849 Remote Similarity NPD1421 Approved
0.5849 Remote Similarity NPD1669 Approved
0.5843 Remote Similarity NPD6818 Clinical (unspecified phase)
0.5843 Remote Similarity NPD1006 Clinical (unspecified phase)
0.5842 Remote Similarity NPD5087 Clinical (unspecified phase)
0.5838 Remote Similarity NPD4123 Phase 3
0.5838 Remote Similarity NPD6322 Clinical (unspecified phase)
0.5818 Remote Similarity NPD2238 Phase 2
0.5817 Remote Similarity NPD595 Approved
0.5817 Remote Similarity NPD593 Approved
0.5813 Remote Similarity NPD2922 Phase 1
0.5795 Remote Similarity NPD824 Approved
0.5792 Remote Similarity NPD6071 Discontinued
0.5778 Remote Similarity NPD6788 Approved
0.5774 Remote Similarity NPD3693 Clinical (unspecified phase)
0.5774 Remote Similarity NPD3152 Clinical (unspecified phase)
0.5771 Remote Similarity NPD2901 Approved
0.5771 Remote Similarity NPD2900 Approved
0.5758 Remote Similarity NPD3531 Approved
0.5758 Remote Similarity NPD3532 Approved
0.5758 Remote Similarity NPD3530 Approved
0.5754 Remote Similarity NPD2978 Approved
0.5754 Remote Similarity NPD2977 Approved
0.5754 Remote Similarity NPD5772 Approved
0.5754 Remote Similarity NPD4585 Approved
0.5754 Remote Similarity NPD5773 Approved
0.5754 Remote Similarity NPD5563 Clinical (unspecified phase)
0.5746 Remote Similarity NPD7831 Phase 2
0.5746 Remote Similarity NPD7832 Clinical (unspecified phase)
0.5746 Remote Similarity NPD7833 Phase 2
0.5732 Remote Similarity NPD3445 Approved
0.5732 Remote Similarity NPD3444 Approved
0.5732 Remote Similarity NPD3443 Approved
0.573 Remote Similarity NPD6873 Phase 2
0.573 Remote Similarity NPD7015 Phase 2
0.573 Remote Similarity NPD6385 Approved
0.573 Remote Similarity NPD6386 Approved
0.573 Remote Similarity NPD7016 Phase 3
0.5723 Remote Similarity NPD3110 Approved
0.5723 Remote Similarity NPD3109 Approved
0.5723 Remote Similarity NPD4101 Phase 1
0.5714 Remote Similarity NPD1349 Approved
0.5714 Remote Similarity NPD1351 Approved
0.5714 Remote Similarity NPD1350 Approved
0.5714 Remote Similarity NPD1791 Approved
0.5714 Remote Similarity NPD7258 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1793 Approved
0.5697 Remote Similarity NPD5109 Approved
0.5697 Remote Similarity NPD1039 Discontinued
0.5697 Remote Similarity NPD6812 Clinical (unspecified phase)
0.5697 Remote Similarity NPD5110 Phase 2
0.5697 Remote Similarity NPD5111 Phase 2
0.5683 Remote Similarity NPD7201 Clinical (unspecified phase)
0.5679 Remote Similarity NPD3055 Approved
0.5679 Remote Similarity NPD4098 Discontinued
0.5679 Remote Similarity NPD3053 Approved
0.5674 Remote Similarity NPD1337 Clinical (unspecified phase)
0.5674 Remote Similarity NPD4678 Approved
0.5674 Remote Similarity NPD4675 Approved
0.5673 Remote Similarity NPD2170 Clinical (unspecified phase)
0.5669 Remote Similarity NPD2486 Discontinued
0.566 Remote Similarity NPD3294 Phase 2
0.5655 Remote Similarity NPD4579 Clinical (unspecified phase)
0.5652 Remote Similarity NPD3676 Clinical (unspecified phase)
0.5652 Remote Similarity NPD6107 Approved
0.5647 Remote Similarity NPD3539 Phase 1
0.5644 Remote Similarity NPD6584 Phase 3
0.5644 Remote Similarity NPD9619 Approved
0.5644 Remote Similarity NPD9621 Approved
0.5644 Remote Similarity NPD9620 Approved
0.5641 Remote Similarity NPD3596 Phase 2
0.5636 Remote Similarity NPD5746 Approved
0.5635 Remote Similarity NPD5978 Approved
0.5635 Remote Similarity NPD5977 Approved
0.5625 Remote Similarity NPD52 Approved
0.5625 Remote Similarity NPD7526 Approved
0.5625 Remote Similarity NPD3705 Approved
0.5625 Remote Similarity NPD7527 Clinical (unspecified phase)
0.5622 Remote Similarity NPD3051 Approved
0.5622 Remote Similarity NPD4010 Discontinued
0.5622 Remote Similarity NPD4166 Phase 2
0.5618 Remote Similarity NPD4005 Discontinued
0.5617 Remote Similarity NPD5310 Approved
0.5617 Remote Similarity NPD5311 Approved
0.5617 Remote Similarity NPD9634 Clinical (unspecified phase)
0.5614 Remote Similarity NPD3540 Phase 1
0.5611 Remote Similarity NPD7945 Clinical (unspecified phase)
0.5605 Remote Similarity NPD5536 Phase 2
0.5602 Remote Similarity NPD598 Approved
0.5602 Remote Similarity NPD2028 Clinical (unspecified phase)
0.5602 Remote Similarity NPD601 Approved
0.5602 Remote Similarity NPD597 Approved
0.56 Remote Similarity NPD1787 Approved
0.56 Remote Similarity NPD1785 Approved
0.56 Remote Similarity NPD5297 Approved
0.56 Remote Similarity NPD1786 Approved

Structure

External Identifiers

PubChem CID   10319580
ChEMBL   CHEMBL222470
ZINC  

Physicochemical Properties

Molecular Weight:  412.97
ALogP:  4.0273
MLogP:  1.9
XLogP:  2.618
# Rotatable Bonds:  11
Polar Surface Area:  173.5
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  22

Download Data

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