Natural Product: NPC72688

Natural Product ID:  NPC72688
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C25H37NO3S
Standard InCHIKey:  IOUQUFVYKJOHBO-SYUMXFIHSA-N
Standard InCHI:  InChI=1S/C25H37NO3S/c1-16-8-6-9-21-24(16,3)11-10-17(2)25(21,4)15-18-22(28)19(14-20(27)23(18)29)26-12-7-13-30-5/h8,14,17,21,26,29H,6-7,9-13,15H2,1-5H3/t17-,21+,24-,25+/m0/s1
Canonical SMILES:  CSCCCNC1=CC(=O)C(=C(C1=O)C[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C)C)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
NPO13603 Dactylospongia metachromia Species Thorectidae Eukaryota PMID[24479418]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1864 Cell Line L5178Y Mus musculus IC50 = 1800 nM 17420206

  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 NPC72688 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
0.9208 High Similarity NPC34193
0.9074 High Similarity NPC176336
0.8519 High Similarity NPC24596
0.8333 Intermediate Similarity NPC185929
0.7478 Intermediate Similarity NPC175585
0.7381 Intermediate Similarity NPC119326
0.713 Intermediate Similarity NPC236322
0.6923 Remote Similarity NPC230677
0.6838 Remote Similarity NPC469958
0.6786 Remote Similarity NPC476754
0.6765 Remote Similarity NPC1254
0.6754 Remote Similarity NPC184033
0.6696 Remote Similarity NPC476752
0.6696 Remote Similarity NPC476753
0.6581 Remote Similarity NPC474001
0.6571 Remote Similarity NPC27817
0.6529 Remote Similarity NPC476919
0.6525 Remote Similarity NPC152718
0.6525 Remote Similarity NPC58200
0.6525 Remote Similarity NPC226509
0.6509 Remote Similarity NPC108955
0.6486 Remote Similarity NPC116231
0.6481 Remote Similarity NPC21667
0.6449 Remote Similarity NPC99308
0.6449 Remote Similarity NPC55869
0.6414 Remote Similarity NPC2672
0.6364 Remote Similarity NPC311769
0.6364 Remote Similarity NPC182106
0.6364 Remote Similarity NPC476328
0.6355 Remote Similarity NPC287063
0.6306 Remote Similarity NPC472161
0.6296 Remote Similarity NPC470034
0.6296 Remote Similarity NPC475863
0.6286 Remote Similarity NPC110725
0.626 Remote Similarity NPC476920
0.626 Remote Similarity NPC476276
0.6216 Remote Similarity NPC8518
0.6216 Remote Similarity NPC33881
0.6216 Remote Similarity NPC263997
0.6216 Remote Similarity NPC132228
0.6202 Remote Similarity NPC474006
0.6195 Remote Similarity NPC259252
0.6194 Remote Similarity NPC317654
0.6194 Remote Similarity NPC96010
0.6182 Remote Similarity NPC53733
0.6168 Remote Similarity NPC189485
0.6147 Remote Similarity NPC225515
0.6132 Remote Similarity NPC92080
0.6129 Remote Similarity NPC476918
0.6121 Remote Similarity NPC247316
0.6098 Remote Similarity NPC476926
0.6091 Remote Similarity NPC103486
0.6078 Remote Similarity NPC188292
0.6078 Remote Similarity NPC260474
0.6071 Remote Similarity NPC6185
0.6071 Remote Similarity NPC241512
0.6066 Remote Similarity NPC98765
0.6055 Remote Similarity NPC250632
0.6036 Remote Similarity NPC105803
0.6033 Remote Similarity NPC77703
0.6019 Remote Similarity NPC30321
0.6 Remote Similarity NPC249312
0.6 Remote Similarity NPC475833
0.6 Remote Similarity NPC474085
0.5981 Remote Similarity NPC292589
0.5981 Remote Similarity NPC112680
0.5968 Remote Similarity NPC195841
0.5968 Remote Similarity NPC233256
0.595 Remote Similarity NPC477964
0.5948 Remote Similarity NPC473056
0.5946 Remote Similarity NPC3511
0.5946 Remote Similarity NPC142253
0.5938 Remote Similarity NPC124358
0.5932 Remote Similarity NPC23170
0.5929 Remote Similarity NPC33663
0.5929 Remote Similarity NPC255174
0.5929 Remote Similarity NPC474680
0.5929 Remote Similarity NPC469993
0.5922 Remote Similarity NPC310992
0.5922 Remote Similarity NPC87141
0.5917 Remote Similarity NPC472162
0.5917 Remote Similarity NPC474164
0.5909 Remote Similarity NPC2482
0.5906 Remote Similarity NPC80738
0.5882 Remote Similarity NPC147232
0.5878 Remote Similarity NPC477121
0.5877 Remote Similarity NPC472136
0.5873 Remote Similarity NPC220730
0.5868 Remote Similarity NPC140685
0.5865 Remote Similarity NPC474060
0.5865 Remote Similarity NPC256846
0.5862 Remote Similarity NPC68148
0.5862 Remote Similarity NPC112454
0.5862 Remote Similarity NPC65615
0.5856 Remote Similarity NPC116797
0.5856 Remote Similarity NPC278459
0.5854 Remote Similarity NPC176012
0.5849 Remote Similarity NPC470044
0.5849 Remote Similarity NPC474228
0.5849 Remote Similarity NPC470045
0.5849 Remote Similarity NPC303613
0.5847 Remote Similarity NPC263780
0.5841 Remote Similarity NPC87552
0.5839 Remote Similarity NPC473249
0.5833 Remote Similarity NPC26504
0.5833 Remote Similarity NPC247220
0.5827 Remote Similarity NPC274895
0.5827 Remote Similarity NPC472192
0.5816 Remote Similarity NPC476158
0.581 Remote Similarity NPC2634
0.581 Remote Similarity NPC265782
0.581 Remote Similarity NPC251929
0.5804 Remote Similarity NPC472239
0.5804 Remote Similarity NPC472867
0.5797 Remote Similarity NPC478136
0.5794 Remote Similarity NPC476756
0.5794 Remote Similarity NPC244982
0.5789 Remote Similarity NPC133652
0.5789 Remote Similarity NPC8571
0.5789 Remote Similarity NPC35037
0.5789 Remote Similarity NPC76283
0.5789 Remote Similarity NPC474537
0.5789 Remote Similarity NPC32037
0.5784 Remote Similarity NPC251118
0.5772 Remote Similarity NPC476922
0.5766 Remote Similarity NPC476809
0.5766 Remote Similarity NPC18955
0.5763 Remote Similarity NPC470036
0.5763 Remote Similarity NPC174167
0.576 Remote Similarity NPC476921
0.5755 Remote Similarity NPC190035
0.5755 Remote Similarity NPC54123
0.5752 Remote Similarity NPC470015
0.5752 Remote Similarity NPC168188
0.5752 Remote Similarity NPC41539
0.5741 Remote Similarity NPC476346
0.5741 Remote Similarity NPC175079
0.5739 Remote Similarity NPC475022
0.5739 Remote Similarity NPC118648
0.5739 Remote Similarity NPC94666
0.5739 Remote Similarity NPC222613
0.5727 Remote Similarity NPC476808
0.5727 Remote Similarity NPC471409
0.5727 Remote Similarity NPC275494
0.5727 Remote Similarity NPC74410
0.5714 Remote Similarity NPC473217
0.5714 Remote Similarity NPC211230
0.5714 Remote Similarity NPC44963
0.5714 Remote Similarity NPC472684
0.5714 Remote Similarity NPC139397
0.5714 Remote Similarity NPC471898
0.5714 Remote Similarity NPC189237
0.5714 Remote Similarity NPC121984
0.5702 Remote Similarity NPC473246
0.5702 Remote Similarity NPC144258
0.5702 Remote Similarity NPC237712
0.5701 Remote Similarity NPC180015
0.5701 Remote Similarity NPC56747
0.5701 Remote Similarity NPC109576
0.5701 Remote Similarity NPC130016
0.5701 Remote Similarity NPC251705
0.569 Remote Similarity NPC470523
0.5688 Remote Similarity NPC69408
0.5688 Remote Similarity NPC180886
0.5688 Remote Similarity NPC470525
0.568 Remote Similarity NPC474563
0.5678 Remote Similarity NPC474209
0.5678 Remote Similarity NPC475823
0.5678 Remote Similarity NPC84171
0.5676 Remote Similarity NPC90965
0.5676 Remote Similarity NPC170793
0.5676 Remote Similarity NPC472490
0.5676 Remote Similarity NPC192329
0.5667 Remote Similarity NPC474882
0.5667 Remote Similarity NPC474328
0.5667 Remote Similarity NPC201899
0.5667 Remote Similarity NPC471674
0.5664 Remote Similarity NPC320514
0.5664 Remote Similarity NPC260956
0.566 Remote Similarity NPC159577
0.566 Remote Similarity NPC307176
0.566 Remote Similarity NPC35734
0.566 Remote Similarity NPC260040
0.566 Remote Similarity NPC282593
0.5656 Remote Similarity NPC472166
0.5652 Remote Similarity NPC11711
0.5652 Remote Similarity NPC94531
0.5652 Remote Similarity NPC123319
0.5652 Remote Similarity NPC469948
0.5652 Remote Similarity NPC472931
0.5652 Remote Similarity NPC311702
0.5652 Remote Similarity NPC472940
0.5652 Remote Similarity NPC29447
0.5649 Remote Similarity NPC5485
0.5648 Remote Similarity NPC219232
0.5648 Remote Similarity NPC255021
0.5648 Remote Similarity NPC128346
0.5648 Remote Similarity NPC147438
0.5648 Remote Similarity NPC309852
0.5641 Remote Similarity NPC58271

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC72688 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
0.6636 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6204 Remote Similarity NPD4695 Discontinued
0.6183 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6015 Remote Similarity NPD7623 Phase 3
0.6015 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5877 Remote Similarity NPD5690 Phase 2
0.5865 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5862 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5856 Remote Similarity NPD8028 Phase 2
0.5839 Remote Similarity NPD7747 Phase 1
0.5839 Remote Similarity NPD7746 Phase 1
0.5827 Remote Similarity NPD7751 Phase 1
0.581 Remote Similarity NPD4691 Approved
0.5794 Remote Similarity NPD5733 Approved
0.5789 Remote Similarity NPD5329 Approved
0.576 Remote Similarity NPD7812 Clinical (unspecified phase)
0.5739 Remote Similarity NPD5280 Approved
0.5739 Remote Similarity NPD4694 Approved
0.5727 Remote Similarity NPD3617 Approved
0.5714 Remote Similarity NPD4137 Phase 3
0.5702 Remote Similarity NPD4197 Approved
0.5672 Remote Similarity NPD7517 Approved
0.5672 Remote Similarity NPD7519 Approved
0.5672 Remote Similarity NPD7518 Approved
0.566 Remote Similarity NPD4747 Approved
0.5659 Remote Similarity NPD5135 Approved
0.5659 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5648 Remote Similarity NPD4687 Approved
0.5648 Remote Similarity NPD4058 Approved
0.563 Remote Similarity NPD7148 Clinical (unspecified phase)
0.563 Remote Similarity NPD7147 Phase 3
0.5607 Remote Similarity NPD5276 Approved
0.5603 Remote Similarity NPD5279 Phase 3

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3108787
ZINC  

Physicochemical Properties

Molecular Weight:  431.25
ALogP:  1.85
MLogP:  3.66
XLogP:  7.885
# Rotatable Bonds:  13
Polar Surface Area:  91.7
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  30

Download Data

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