Natural Product: NPC24596

Natural Product ID:  NPC24596
Common Name:   Smenospongine C
IUPAC Name:  
Synonyms:   Smenospongine C
Molecular Formula:   C24H33NO5
Standard InCHIKey:  ADOWBZYFYUOPDL-ZZWUPXSGSA-N
Standard InCHI:  InChI=1S/C24H33NO5/c1-14-6-5-7-19-23(14,3)10-8-15(2)24(19,4)13-16-21(29)17(12-18(26)22(16)30)25-11-9-20(27)28/h12,15,19,25,30H,1,5-11,13H2,2-4H3,(H,27,28)/t15-,19+,23+,24+/m0/s1
Canonical SMILES:  OC(=O)CCNC1=CC(=O)C(=C(C1=O)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCCC2=C)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
NPO25355 Dactylospongia elegans Species Thorectidae Eukaryota PMID[21155589]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT395 Cell Line SF-268 Homo sapiens GI50 = 20000 nM 21155589
NPT83 Cell Line MCF7 Homo sapiens GI50 = 31000 nM 21155589
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 14000 nM 21155589
NPT139 Cell Line HT-29 Homo sapiens GI50 = 28000 nM 21155589
NPT913 Cell Line CHO-K1 Cricetulus griseus GI50 = 18000 nM 21155589

  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 NPC24596 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
0.9406 High Similarity NPC185929
0.92 High Similarity NPC34193
0.8519 High Similarity NPC72688
0.8378 Intermediate Similarity NPC176336
0.7941 Intermediate Similarity NPC236322
0.75 Intermediate Similarity NPC119326
0.7456 Intermediate Similarity NPC175585
0.7193 Intermediate Similarity NPC230677
0.7105 Intermediate Similarity NPC469958
0.7064 Intermediate Similarity NPC476754
0.7027 Intermediate Similarity NPC184033
0.6991 Remote Similarity NPC474001
0.6972 Remote Similarity NPC476752
0.6972 Remote Similarity NPC476753
0.6923 Remote Similarity NPC105803
0.6792 Remote Similarity NPC474680
0.6783 Remote Similarity NPC152718
0.6783 Remote Similarity NPC226509
0.6783 Remote Similarity NPC58200
0.678 Remote Similarity NPC476918
0.6762 Remote Similarity NPC21667
0.6752 Remote Similarity NPC476328
0.6752 Remote Similarity NPC476926
0.6733 Remote Similarity NPC1254
0.6731 Remote Similarity NPC278459
0.6694 Remote Similarity NPC474006
0.6639 Remote Similarity NPC476276
0.6636 Remote Similarity NPC311769
0.6636 Remote Similarity NPC182106
0.662 Remote Similarity NPC2672
0.661 Remote Similarity NPC195841
0.661 Remote Similarity NPC233256
0.6606 Remote Similarity NPC116231
0.6571 Remote Similarity NPC99308
0.6571 Remote Similarity NPC470034
0.6571 Remote Similarity NPC55869
0.6571 Remote Similarity NPC475833
0.6571 Remote Similarity NPC475863
0.6549 Remote Similarity NPC147232
0.6545 Remote Similarity NPC112454
0.6538 Remote Similarity NPC27817
0.6538 Remote Similarity NPC192329
0.6518 Remote Similarity NPC263780
0.6509 Remote Similarity NPC472239
0.6509 Remote Similarity NPC472867
0.65 Remote Similarity NPC220730
0.6481 Remote Similarity NPC241512
0.6481 Remote Similarity NPC6185
0.6476 Remote Similarity NPC108955
0.6476 Remote Similarity NPC287063
0.6455 Remote Similarity NPC259252
0.6429 Remote Similarity NPC174167
0.6429 Remote Similarity NPC470036
0.6422 Remote Similarity NPC472161
0.6415 Remote Similarity NPC471898
0.6408 Remote Similarity NPC180886
0.6396 Remote Similarity NPC477973
0.6389 Remote Similarity NPC96095
0.6387 Remote Similarity NPC476921
0.6378 Remote Similarity NPC35037
0.6355 Remote Similarity NPC320514
0.6355 Remote Similarity NPC3511
0.6355 Remote Similarity NPC142253
0.6346 Remote Similarity NPC165711
0.633 Remote Similarity NPC8571
0.633 Remote Similarity NPC33881
0.633 Remote Similarity NPC255174
0.633 Remote Similarity NPC29447
0.633 Remote Similarity NPC474537
0.633 Remote Similarity NPC8518
0.633 Remote Similarity NPC132228
0.633 Remote Similarity NPC60350
0.633 Remote Similarity NPC263997
0.6311 Remote Similarity NPC476346
0.6303 Remote Similarity NPC98765
0.6296 Remote Similarity NPC279639
0.6296 Remote Similarity NPC470015
0.6296 Remote Similarity NPC168188
0.6296 Remote Similarity NPC3856
0.6296 Remote Similarity NPC53733
0.6288 Remote Similarity NPC317654
0.6288 Remote Similarity NPC96010
0.6286 Remote Similarity NPC74410
0.6275 Remote Similarity NPC56747
0.6275 Remote Similarity NPC180015
0.6275 Remote Similarity NPC130016
0.6275 Remote Similarity NPC109576
0.6261 Remote Similarity NPC777
0.625 Remote Similarity NPC262043
0.625 Remote Similarity NPC110725
0.625 Remote Similarity NPC249312
0.625 Remote Similarity NPC9436
0.6241 Remote Similarity NPC478136
0.6239 Remote Similarity NPC181743
0.6239 Remote Similarity NPC87552
0.6239 Remote Similarity NPC16287
0.6239 Remote Similarity NPC178025
0.6228 Remote Similarity NPC247316
0.6226 Remote Similarity NPC199595
0.6216 Remote Similarity NPC136948
0.6216 Remote Similarity NPC476409
0.621 Remote Similarity NPC79238
0.6204 Remote Similarity NPC302661
0.6204 Remote Similarity NPC103486
0.6204 Remote Similarity NPC469805
0.6204 Remote Similarity NPC238991
0.6204 Remote Similarity NPC251779
0.6204 Remote Similarity NPC469806
0.6204 Remote Similarity NPC469799
0.6204 Remote Similarity NPC469804
0.6204 Remote Similarity NPC69101
0.619 Remote Similarity NPC476813
0.619 Remote Similarity NPC476814
0.6186 Remote Similarity NPC128698
0.6186 Remote Similarity NPC239768
0.6182 Remote Similarity NPC311702
0.6182 Remote Similarity NPC11711
0.6182 Remote Similarity NPC94531
0.6182 Remote Similarity NPC469993
0.6182 Remote Similarity NPC123319
0.6176 Remote Similarity NPC21944
0.6176 Remote Similarity NPC133253
0.6174 Remote Similarity NPC23170
0.6174 Remote Similarity NPC477290
0.6168 Remote Similarity NPC37038
0.6168 Remote Similarity NPC2482
0.6167 Remote Similarity NPC179208
0.6165 Remote Similarity NPC473249
0.6161 Remote Similarity NPC48107
0.616 Remote Similarity NPC124358
0.6154 Remote Similarity NPC474164
0.6147 Remote Similarity NPC49019
0.6147 Remote Similarity NPC102197
0.614 Remote Similarity NPC230064
0.6134 Remote Similarity NPC77703
0.6132 Remote Similarity NPC110094
0.6132 Remote Similarity NPC189485
0.6132 Remote Similarity NPC280654
0.6132 Remote Similarity NPC30321
0.6132 Remote Similarity NPC260385
0.6117 Remote Similarity NPC474228
0.6117 Remote Similarity NPC303613
0.6111 Remote Similarity NPC267691
0.6111 Remote Similarity NPC225515
0.6111 Remote Similarity NPC147066
0.6111 Remote Similarity NPC90055
0.6111 Remote Similarity NPC274050
0.6111 Remote Similarity NPC162632
0.6111 Remote Similarity NPC477372
0.6111 Remote Similarity NPC263272
0.6106 Remote Similarity NPC65615
0.6106 Remote Similarity NPC68148
0.6102 Remote Similarity NPC140685
0.6095 Remote Similarity NPC92080
0.6095 Remote Similarity NPC69143
0.6095 Remote Similarity NPC292589
0.6095 Remote Similarity NPC112680
0.6091 Remote Similarity NPC477289
0.6083 Remote Similarity NPC176012
0.6078 Remote Similarity NPC2634
0.6078 Remote Similarity NPC265782
0.6078 Remote Similarity NPC251929
0.6075 Remote Similarity NPC231431
0.6071 Remote Similarity NPC476293
0.6069 Remote Similarity NPC471674
0.6069 Remote Similarity NPC201899
0.6068 Remote Similarity NPC247220
0.6058 Remote Similarity NPC476046
0.6058 Remote Similarity NPC251970
0.6058 Remote Similarity NPC241854
0.6055 Remote Similarity NPC260956
0.6053 Remote Similarity NPC47230
0.6053 Remote Similarity NPC17143
0.6053 Remote Similarity NPC46441
0.6053 Remote Similarity NPC474209
0.6053 Remote Similarity NPC475823
0.6053 Remote Similarity NPC473056
0.6053 Remote Similarity NPC252737
0.6053 Remote Similarity NPC476369
0.6053 Remote Similarity NPC476437
0.605 Remote Similarity NPC477964
0.6048 Remote Similarity NPC218602
0.6048 Remote Similarity NPC472192
0.6048 Remote Similarity NPC274895
0.604 Remote Similarity NPC260474
0.604 Remote Similarity NPC188292
0.6038 Remote Similarity NPC471897
0.6038 Remote Similarity NPC471899
0.6038 Remote Similarity NPC472300
0.6038 Remote Similarity NPC107039
0.6038 Remote Similarity NPC97377
0.6036 Remote Similarity NPC76283
0.6019 Remote Similarity NPC469798
0.6019 Remote Similarity NPC104545
0.6019 Remote Similarity NPC476809
0.6019 Remote Similarity NPC18955
0.6019 Remote Similarity NPC54123
0.6019 Remote Similarity NPC190035
0.6019 Remote Similarity NPC26139
0.6019 Remote Similarity NPC160817

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC24596 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
0.6635 Remote Similarity NPD4695 Discontinued
0.6604 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6545 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6535 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6357 Remote Similarity NPD7623 Phase 3
0.6357 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6279 Remote Similarity NPD6908 Approved
0.6279 Remote Similarity NPD6909 Approved
0.6207 Remote Similarity NPD7614 Phase 1
0.6202 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6165 Remote Similarity NPD7746 Phase 1
0.6165 Remote Similarity NPD7747 Phase 1
0.6078 Remote Similarity NPD4691 Approved
0.6036 Remote Similarity NPD5329 Approved
0.6018 Remote Similarity NPD5737 Approved
0.6018 Remote Similarity NPD6672 Approved
0.6017 Remote Similarity NPD6083 Phase 2
0.6017 Remote Similarity NPD6084 Phase 2
0.6 Remote Similarity NPD7515 Phase 2
0.5985 Remote Similarity NPD7260 Phase 2
0.5981 Remote Similarity NPD3617 Approved
0.598 Remote Similarity NPD4137 Phase 3
0.5965 Remote Similarity NPD6673 Approved
0.5965 Remote Similarity NPD6904 Approved
0.5965 Remote Similarity NPD6080 Approved
0.5963 Remote Similarity NPD8028 Phase 2
0.5946 Remote Similarity NPD4197 Approved
0.5942 Remote Similarity NPD6845 Suspended
0.5932 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5922 Remote Similarity NPD4747 Approved
0.5917 Remote Similarity NPD6404 Discontinued
0.5905 Remote Similarity NPD4058 Approved
0.5897 Remote Similarity NPD7748 Approved
0.5854 Remote Similarity NPD7812 Clinical (unspecified phase)
0.5847 Remote Similarity NPD5695 Phase 3
0.5841 Remote Similarity NPD5690 Phase 2
0.5833 Remote Similarity NPD5696 Approved
0.5826 Remote Similarity NPD4753 Phase 2
0.5812 Remote Similarity NPD6399 Phase 3
0.5798 Remote Similarity NPD7732 Phase 3
0.5766 Remote Similarity NPD4221 Approved
0.5766 Remote Similarity NPD4223 Phase 3
0.5763 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5755 Remote Similarity NPD5733 Approved
0.575 Remote Similarity NPD7902 Approved
0.5726 Remote Similarity NPD6050 Approved
0.5726 Remote Similarity NPD5281 Approved
0.5726 Remote Similarity NPD5284 Approved
0.5726 Remote Similarity NPD5693 Phase 1
0.5714 Remote Similarity NPD4629 Approved
0.5714 Remote Similarity NPD6899 Approved
0.5714 Remote Similarity NPD5210 Approved
0.5714 Remote Similarity NPD6881 Approved
0.5703 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6409 Approved
0.5702 Remote Similarity NPD7146 Approved
0.5702 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6684 Approved
0.5702 Remote Similarity NPD7521 Approved
0.5702 Remote Similarity NPD5330 Approved
0.5702 Remote Similarity NPD4694 Approved
0.5702 Remote Similarity NPD6098 Approved
0.5702 Remote Similarity NPD7334 Approved
0.5702 Remote Similarity NPD5280 Approved
0.5683 Remote Similarity NPD6914 Discontinued
0.568 Remote Similarity NPD7128 Approved
0.568 Remote Similarity NPD5739 Approved
0.568 Remote Similarity NPD7333 Discontinued
0.568 Remote Similarity NPD6402 Approved
0.568 Remote Similarity NPD6675 Approved
0.5676 Remote Similarity NPD857 Phase 3
0.5667 Remote Similarity NPD5222 Approved
0.5667 Remote Similarity NPD5221 Approved
0.5667 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5664 Remote Similarity NPD4786 Approved
0.5664 Remote Similarity NPD3665 Phase 1
0.5664 Remote Similarity NPD3666 Approved
0.5664 Remote Similarity NPD3133 Approved
0.5652 Remote Similarity NPD3573 Approved
0.5641 Remote Similarity NPD5692 Phase 3
0.5635 Remote Similarity NPD5697 Approved
0.5625 Remote Similarity NPD6883 Approved
0.5625 Remote Similarity NPD3667 Approved
0.5625 Remote Similarity NPD7290 Approved
0.5625 Remote Similarity NPD7102 Approved
0.562 Remote Similarity NPD5173 Approved
0.5607 Remote Similarity NPD4687 Approved
0.5603 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5603 Remote Similarity NPD6903 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL1668120
ZINC  

Physicochemical Properties

Molecular Weight:  415.24
ALogP:  0.345
MLogP:  3.44
XLogP:  6.505
# Rotatable Bonds:  11
Polar Surface Area:  103.7
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  30

Download Data

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