Natural Product: NPC69623

Natural Product ID:  NPC69623
Common Name:   3,4-Dimethoxy-6-(2'-N,N-Dimethylaminoethyl)-5-(Methylthio)Benzotrithiane
IUPAC Name:   2-(4,5-dimethoxy-6-methylsulfanyl-1,2,3-benzotrithiol-7-yl)-N,N-dimethylethanamine
Synonyms:  
Molecular Formula:   C13H19NO2S4
Standard InCHIKey:  VDPRVSQPQCVGDF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H19NO2S4/c1-14(2)7-6-8-11(17-5)9(15-3)10(16-4)13-12(8)18-20-19-13/h6-7H2,1-5H3
Canonical SMILES:  CSc1c(CCN(C)C)c2SSSc2c(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 = 23 mm 17269824
NPT3481 Organism Mucor hiemalis Mucor hiemalis IZ = 17.4 mm 17269824
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IZ = 11.8 mm 17269824
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 10.3 mm 17269824
NPT19 Organism Escherichia coli Escherichia coli IZ = 17.8 mm 17269824
NPT19 Organism Escherichia coli Escherichia coli IZ = 14.4 mm 17269824
NPT2 Others Unspecified EC50 = 190 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 NPC69623 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 NPC226601
0.9178 High Similarity NPC191200
0.9178 High Similarity NPC291583
0.911 High Similarity NPC298924
0.911 High Similarity NPC28414
0.8933 High Similarity NPC257143
0.8621 High Similarity NPC261940
0.8428 Intermediate Similarity NPC177023
0.8302 Intermediate Similarity NPC130921
0.8212 Intermediate Similarity NPC296858
0.8176 Intermediate Similarity NPC475698
0.8101 Intermediate Similarity NPC94292
0.8041 Intermediate Similarity NPC59661
0.8 Intermediate Similarity NPC474553
0.7962 Intermediate Similarity NPC131440
0.7961 Intermediate Similarity NPC474652
0.7961 Intermediate Similarity NPC474649
0.6959 Remote Similarity NPC298486
0.6802 Remote Similarity NPC206941
0.6753 Remote Similarity NPC160193
0.6752 Remote Similarity NPC11147
0.6732 Remote Similarity NPC172403
0.6667 Remote Similarity NPC118419
0.6667 Remote Similarity NPC120075
0.6645 Remote Similarity NPC262641
0.6604 Remote Similarity NPC7018
0.6604 Remote Similarity NPC416184
0.6603 Remote Similarity NPC476570
0.65 Remote Similarity NPC231884
0.65 Remote Similarity NPC42793
0.65 Remote Similarity NPC167944
0.648 Remote Similarity NPC20395
0.646 Remote Similarity NPC193528
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 NPC301050
0.6386 Remote Similarity NPC145304
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
0.6335 Remote Similarity NPC475828
0.6316 Remote Similarity NPC203424
0.6316 Remote Similarity NPC206372
0.6306 Remote Similarity NPC291847
0.6287 Remote Similarity NPC110337
0.6287 Remote Similarity NPC130926
0.6272 Remote Similarity NPC130941
0.6272 Remote Similarity NPC475959
0.6265 Remote Similarity NPC128019
0.6265 Remote Similarity NPC476567
0.6265 Remote Similarity NPC136860
0.6258 Remote Similarity NPC252107
0.625 Remote Similarity NPC214869
0.625 Remote Similarity NPC130595
0.625 Remote Similarity NPC93882
0.6242 Remote Similarity NPC323204
0.6235 Remote Similarity NPC219162
0.6235 Remote Similarity NPC211296
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
0.6203 Remote Similarity NPC191302
0.6203 Remote Similarity NPC99798
0.6203 Remote Similarity NPC157740
0.6196 Remote Similarity NPC145446
0.6196 Remote Similarity NPC137172
0.6196 Remote Similarity NPC99078
0.619 Remote Similarity NPC185838
0.6188 Remote Similarity NPC114102
0.6176 Remote Similarity NPC59907
0.6176 Remote Similarity NPC37144
0.6173 Remote Similarity NPC218530
0.6173 Remote Similarity NPC167096
0.6164 Remote Similarity NPC155838
0.6164 Remote Similarity NPC147247
0.6164 Remote Similarity NPC246974
0.6159 Remote Similarity NPC220923
0.6159 Remote Similarity NPC28641
0.6159 Remote Similarity NPC248505
0.6159 Remote Similarity NPC194359
0.6159 Remote Similarity NPC470707
0.6159 Remote Similarity NPC95366
0.6159 Remote Similarity NPC225745
0.6154 Remote Similarity NPC473934
0.6149 Remote Similarity NPC318862
0.614 Remote Similarity NPC470088
0.6139 Remote Similarity NPC251466
0.6139 Remote Similarity NPC156944
0.6135 Remote Similarity NPC205178
0.6135 Remote Similarity NPC180647
0.6135 Remote Similarity NPC255817
0.6135 Remote Similarity NPC196609
0.6135 Remote Similarity NPC96406
0.6135 Remote Similarity NPC73883
0.6135 Remote Similarity NPC277042
0.6135 Remote Similarity NPC230698
0.6135 Remote Similarity NPC251454
0.6135 Remote Similarity NPC136330
0.6127 Remote Similarity NPC148898
0.6127 Remote Similarity NPC210148
0.6127 Remote Similarity NPC233029
0.6125 Remote Similarity NPC195749
0.6125 Remote Similarity NPC52029
0.6125 Remote Similarity NPC35961
0.6121 Remote Similarity NPC231572
0.6118 Remote Similarity NPC95075
0.6118 Remote Similarity NPC179825
0.6118 Remote Similarity NPC321505
0.6118 Remote Similarity NPC51957
0.6118 Remote Similarity NPC253883
0.6118 Remote Similarity NPC476144
0.6118 Remote Similarity NPC191376
0.6118 Remote Similarity NPC210437
0.6118 Remote Similarity NPC90844
0.6118 Remote Similarity NPC16107
0.6118 Remote Similarity NPC106295
0.6118 Remote Similarity NPC476151
0.6115 Remote Similarity NPC300955
0.6105 Remote Similarity NPC274026
0.6105 Remote Similarity NPC13397
0.6104 Remote Similarity NPC321133
0.6101 Remote Similarity NPC41331
0.6101 Remote Similarity NPC291449
0.6087 Remote Similarity NPC308885
0.6087 Remote Similarity NPC329595
0.6087 Remote Similarity NPC255550
0.6087 Remote Similarity NPC326599
0.6084 Remote Similarity NPC310905
0.6084 Remote Similarity NPC12714
0.6082 Remote Similarity NPC246587
0.6082 Remote Similarity NPC24233
0.6082 Remote Similarity NPC135538
0.6082 Remote Similarity NPC7467
0.6082 Remote Similarity NPC147390
0.6082 Remote Similarity NPC476571
0.6082 Remote Similarity NPC428
0.6081 Remote Similarity NPC137685
0.6081 Remote Similarity NPC31279
0.6076 Remote Similarity NPC182147
0.6076 Remote Similarity NPC71105
0.6076 Remote Similarity NPC207541
0.6076 Remote Similarity NPC170583
0.6076 Remote Similarity NPC246133
0.6076 Remote Similarity NPC152186
0.6074 Remote Similarity NPC103947
0.6074 Remote Similarity NPC94280
0.6074 Remote Similarity NPC328419
0.6074 Remote Similarity NPC45783
0.6074 Remote Similarity NPC193673
0.6074 Remote Similarity NPC159150
0.6062 Remote Similarity NPC469977
0.6057 Remote Similarity NPC93593
0.6057 Remote Similarity NPC78733
0.6057 Remote Similarity NPC216459
0.6057 Remote Similarity NPC41178
0.6057 Remote Similarity NPC244112
0.6057 Remote Similarity NPC138487
0.6049 Remote Similarity NPC217574
0.6047 Remote Similarity NPC92541
0.6047 Remote Similarity NPC477565
0.6047 Remote Similarity NPC103379
0.6036 Remote Similarity NPC294249
0.6034 Remote Similarity NPC82285
0.6034 Remote Similarity NPC133011
0.6025 Remote Similarity NPC470706
0.6023 Remote Similarity NPC186063
0.6023 Remote Similarity NPC323443
0.6023 Remote Similarity NPC147091
0.6023 Remote Similarity NPC180756
0.6023 Remote Similarity NPC146288
0.6014 Remote Similarity NPC127326
0.6012 Remote Similarity NPC88249
0.6012 Remote Similarity NPC138438
0.6012 Remote Similarity NPC97221
0.6012 Remote Similarity NPC223125
0.6012 Remote Similarity NPC908
0.6012 Remote Similarity NPC151895
0.6012 Remote Similarity NPC220858
0.6012 Remote Similarity NPC192768
0.6 Remote Similarity NPC292003
0.6 Remote Similarity NPC469978
0.6 Remote Similarity NPC251571
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 NPC77572

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC69623 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
0.6863 Remote Similarity NPD2669 Clinical (unspecified phase)
0.6839 Remote Similarity NPD5708 Clinical (unspecified phase)
0.6797 Remote Similarity NPD5752 Clinical (unspecified phase)
0.671 Remote Similarity NPD5718 Phase 2
0.6667 Remote Similarity NPD554 Clinical (unspecified phase)
0.6591 Remote Similarity NPD730 Discontinued
0.6588 Remote Similarity NPD487 Discontinued
0.6568 Remote Similarity NPD1757 Discontinued
0.6509 Remote Similarity NPD1642 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
0.645 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6407 Remote Similarity NPD4739 Approved
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
0.6325 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6316 Remote Similarity NPD4179 Approved
0.6316 Remote Similarity NPD4180 Approved
0.6307 Remote Similarity NPD2644 Approved
0.6287 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6272 Remote Similarity NPD6890 Discontinued
0.6264 Remote Similarity NPD6374 Clinical (unspecified phase)
0.625 Remote Similarity NPD2674 Phase 3
0.6228 Remote Similarity NPD5241 Discontinued
0.6205 Remote Similarity NPD4236 Phase 3
0.6205 Remote Similarity NPD4162 Approved
0.6205 Remote Similarity NPD3060 Approved
0.6205 Remote Similarity NPD4237 Approved
0.6199 Remote Similarity NPD4210 Discontinued
0.6196 Remote Similarity NPD6111 Discontinued
0.619 Remote Similarity NPD7124 Phase 2
0.6135 Remote Similarity NPD2492 Phase 1
0.6121 Remote Similarity NPD2161 Phase 2
0.6118 Remote Similarity NPD4584 Approved
0.6118 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6104 Remote Similarity NPD2667 Approved
0.6104 Remote Similarity NPD2668 Approved
0.6087 Remote Similarity NPD3144 Approved
0.6087 Remote Similarity NPD3145 Approved
0.6084 Remote Similarity NPD1375 Discontinued
0.6069 Remote Similarity NPD6813 Clinical (unspecified phase)
0.6069 Remote Similarity NPD746 Clinical (unspecified phase)
0.6048 Remote Similarity NPD1372 Clinical (unspecified phase)
0.6047 Remote Similarity NPD3641 Approved
0.6047 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6047 Remote Similarity NPD3640 Phase 3
0.6047 Remote Similarity NPD3639 Approved
0.6038 Remote Similarity NPD7905 Discontinued
0.6032 Remote Similarity NPD5188 Clinical (unspecified phase)
0.6023 Remote Similarity NPD1424 Approved
0.6023 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6011 Remote Similarity NPD5087 Clinical (unspecified phase)
0.6 Remote Similarity NPD6066 Clinical (unspecified phase)
0.5989 Remote Similarity NPD2563 Approved
0.5989 Remote Similarity NPD2560 Approved
0.5988 Remote Similarity NPD1803 Phase 3
0.5987 Remote Similarity NPD1244 Clinical (unspecified phase)
0.5977 Remote Similarity NPD4017 Approved
0.5976 Remote Similarity NPD6331 Phase 2
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
0.5954 Remote Similarity NPD2900 Approved
0.5954 Remote Similarity NPD2901 Approved
0.5952 Remote Similarity NPD7153 Discontinued
0.5952 Remote Similarity NPD1044 Clinical (unspecified phase)
0.5943 Remote Similarity NPD6876 Approved
0.5943 Remote Similarity NPD6875 Approved
0.5941 Remote Similarity NPD5307 Clinical (unspecified phase)
0.5933 Remote Similarity NPD228 Approved
0.5932 Remote Similarity NPD5563 Clinical (unspecified phase)
0.5932 Remote Similarity NPD5772 Approved
0.5932 Remote Similarity NPD2978 Approved
0.5932 Remote Similarity NPD2977 Approved
0.5932 Remote Similarity NPD5773 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
0.5909 Remote Similarity NPD7109 Clinical (unspecified phase)
0.5909 Remote Similarity NPD7110 Phase 1
0.5902 Remote Similarity NPD7015 Phase 2
0.5902 Remote Similarity NPD7016 Phase 3
0.5896 Remote Similarity NPD3647 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)
0.5876 Remote Similarity NPD7298 Approved
0.5876 Remote Similarity NPD5720 Discontinued
0.5872 Remote Similarity NPD3124 Discontinued
0.586 Remote Similarity NPD1671 Clinical (unspecified phase)
0.5854 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)
0.5838 Remote Similarity NPD4123 Phase 3
0.5838 Remote Similarity NPD6322 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7833 Phase 2
0.5833 Remote Similarity NPD7832 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7831 Phase 2
0.5823 Remote Similarity NPD3705 Approved
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 NPD4166 Phase 2
0.5792 Remote Similarity NPD6071 Discontinued
0.5792 Remote Similarity NPD3051 Approved
0.578 Remote Similarity NPD1786 Approved
0.578 Remote Similarity NPD1787 Approved
0.578 Remote Similarity NPD5297 Approved
0.578 Remote Similarity NPD1785 Approved
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 NPD5976 Discontinued
0.5761 Remote Similarity NPD2970 Approved
0.5761 Remote Similarity NPD2969 Approved
0.5758 Remote Similarity NPD3531 Approved
0.5758 Remote Similarity NPD3532 Approved
0.5758 Remote Similarity NPD3530 Approved
0.5746 Remote Similarity NPD5604 Discontinued
0.5736 Remote Similarity NPD5564 Approved
0.5732 Remote Similarity NPD1357 Approved
0.5731 Remote Similarity NPD3599 Approved
0.573 Remote Similarity NPD4481 Phase 3
0.573 Remote Similarity NPD6873 Phase 2
0.573 Remote Similarity NPD27 Approved
0.573 Remote Similarity NPD6385 Approved
0.573 Remote Similarity NPD6386 Approved
0.573 Remote Similarity NPD2489 Approved
0.5723 Remote Similarity NPD3110 Approved
0.5723 Remote Similarity NPD3109 Approved
0.5722 Remote Similarity NPD5977 Approved
0.5722 Remote Similarity NPD5978 Approved
0.5714 Remote Similarity NPD1349 Approved
0.5714 Remote Similarity NPD1351 Approved
0.5714 Remote Similarity NPD6493 Phase 3
0.5714 Remote Similarity NPD1350 Approved
0.5714 Remote Similarity NPD7258 Clinical (unspecified phase)
0.5707 Remote Similarity NPD4483 Discontinued
0.5706 Remote Similarity NPD2040 Clinical (unspecified phase)
0.5697 Remote Similarity NPD1039 Discontinued
0.5697 Remote Similarity NPD6812 Clinical (unspecified phase)
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
0.5669 Remote Similarity NPD2486 Discontinued
0.5667 Remote Similarity NPD4585 Approved
0.5667 Remote Similarity NPD6064 Phase 1
0.5663 Remote Similarity NPD1726 Clinical (unspecified phase)
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
0.5645 Remote Similarity NPD2898 Approved
0.5644 Remote Similarity NPD558 Phase 2
0.5644 Remote Similarity NPD6584 Phase 3
0.5644 Remote Similarity NPD9619 Approved
0.5644 Remote Similarity NPD7018 Phase 2
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
0.5625 Remote Similarity NPD52 Approved
0.5625 Remote Similarity NPD7526 Approved
0.5625 Remote Similarity NPD7527 Clinical (unspecified phase)
0.5622 Remote Similarity NPD4010 Discontinued
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)
0.561 Remote Similarity NPD1712 Approved
0.5607 Remote Similarity NPD5754 Discontinued
0.5605 Remote Similarity NPD5536 Phase 2
0.5604 Remote Similarity NPD3674 Clinical (unspecified phase)
0.5602 Remote Similarity NPD598 Approved
0.5602 Remote Similarity NPD5111 Phase 2
0.5602 Remote Similarity NPD5110 Phase 2
0.5602 Remote Similarity NPD601 Approved
0.5602 Remote Similarity NPD597 Approved
0.5602 Remote Similarity NPD5109 Approved

Structure

External Identifiers

PubChem CID   9997973
ChEMBL   CHEMBL222469
ZINC  

Physicochemical Properties

Molecular Weight:  349.03
ALogP:  2.8461
MLogP:  2.12
XLogP:  2.108
# Rotatable Bonds:  11
Polar Surface Area:  122.9
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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