Natural Product: NPC295256

Natural Product ID:  NPC295256
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Norcantharidin
Molecular Formula:   C8H8O4
Standard InCHIKey:  JAABVEXCGCXWRR-FBXFSONDSA-N
Standard InCHI:  InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5-,6+
Canonical SMILES:  O=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
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
NPO27297 Mylabris Species Meloidae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4167 Individual Protein Serine/threonine protein phosphatase PP1-gamma catalytic subunit Homo sapiens IC50 = 1980 nM 11881984
NPT4168 Individual Protein Serine-threonine protein phosphatase 2A regulatory subunit Gallus gallus IC50 = 370 nM 11881984
NPT15 Cell Line Jurkat Homo sapiens IC50 > 22000 nM 11881984
NPT15 Cell Line Jurkat Homo sapiens IC50 = 100000 nM 11881984
NPT2 Others Unspecified GI50 = 50000 nM 11881984
NPT2 Others Unspecified GI50 = 47000 nM 11881984
NPT2 Others Unspecified GI50 = 43000 nM 11881984
NPT2 Others Unspecified GI50 = 24000 nM 11881984
NPT2 Others Unspecified GI50 = 33000 nM 11881984
NPT90 Cell Line DU-145 Homo sapiens GI50 = 90000 nM 22796041
NPT762 Cell Line A-431 Homo sapiens GI50 = 72000 nM 22796041
NPT397 Cell Line NCI-H460 Homo sapiens GI50 > 100000 nM 22796041
NPT179 Cell Line A2780 Homo sapiens GI50 = 27000 nM 22796041
NPT83 Cell Line MCF7 Homo sapiens GI50 = 34000 nM 22796041
NPT660 Cell Line SW480 Homo sapiens GI50 = 41000 nM 22796041
NPT2 Others Unspecified GI50 = 36000 nM 22796041
NPT2 Others Unspecified GI50 = 23000 nM 22796041
NPT139 Cell Line HT-29 Homo sapiens GI50 = 23000 nM 22796041

  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 NPC295256 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
0.9219 High Similarity NPC119838
0.7639 Intermediate Similarity NPC474755
0.7536 Intermediate Similarity NPC315525
0.7536 Intermediate Similarity NPC135043
0.75 Intermediate Similarity NPC474754
0.726 Intermediate Similarity NPC470243
0.7246 Intermediate Similarity NPC314103
0.7067 Intermediate Similarity NPC125164
0.7037 Intermediate Similarity NPC65133
0.6974 Remote Similarity NPC228411
0.6974 Remote Similarity NPC179922
0.6951 Remote Similarity NPC478111
0.6933 Remote Similarity NPC109510
0.6901 Remote Similarity NPC469926
0.6825 Remote Similarity NPC305182
0.6812 Remote Similarity NPC472021
0.6812 Remote Similarity NPC478126
0.6795 Remote Similarity NPC307865
0.679 Remote Similarity NPC13494
0.675 Remote Similarity NPC134227
0.6721 Remote Similarity NPC282440
0.6712 Remote Similarity NPC469925
0.6706 Remote Similarity NPC471221
0.6706 Remote Similarity NPC221993
0.6667 Remote Similarity NPC475951
0.6667 Remote Similarity NPC226602
0.6667 Remote Similarity NPC215987
0.6667 Remote Similarity NPC157518
0.6667 Remote Similarity NPC306805
0.6667 Remote Similarity NPC472019
0.6667 Remote Similarity NPC472020
0.6623 Remote Similarity NPC55508
0.6582 Remote Similarity NPC143250
0.6582 Remote Similarity NPC471151
0.6557 Remote Similarity NPC273545
0.6506 Remote Similarity NPC476721
0.6506 Remote Similarity NPC157328
0.65 Remote Similarity NPC475616
0.6479 Remote Similarity NPC306750
0.6471 Remote Similarity NPC476717
0.6463 Remote Similarity NPC475743
0.6462 Remote Similarity NPC314084
0.6456 Remote Similarity NPC474020
0.6452 Remote Similarity NPC52700
0.6452 Remote Similarity NPC145045
0.6452 Remote Similarity NPC105329
0.6452 Remote Similarity NPC63182
0.6438 Remote Similarity NPC476330
0.6429 Remote Similarity NPC475821
0.641 Remote Similarity NPC215030
0.641 Remote Similarity NPC48641
0.641 Remote Similarity NPC477867
0.6389 Remote Similarity NPC474552
0.6351 Remote Similarity NPC84562
0.6341 Remote Similarity NPC1882
0.6341 Remote Similarity NPC125366
0.6316 Remote Similarity NPC5714
0.631 Remote Similarity NPC15091
0.6292 Remote Similarity NPC474065
0.6282 Remote Similarity NPC475232
0.6282 Remote Similarity NPC473775
0.6282 Remote Similarity NPC473699
0.6282 Remote Similarity NPC474100
0.6282 Remote Similarity NPC51249
0.6282 Remote Similarity NPC475260
0.6279 Remote Similarity NPC477441
0.6279 Remote Similarity NPC469626
0.6279 Remote Similarity NPC475491
0.625 Remote Similarity NPC92489
0.625 Remote Similarity NPC471046
0.625 Remote Similarity NPC472234
0.625 Remote Similarity NPC472233
0.625 Remote Similarity NPC469922
0.625 Remote Similarity NPC67653
0.625 Remote Similarity NPC200580
0.625 Remote Similarity NPC471459
0.625 Remote Similarity NPC253618
0.625 Remote Similarity NPC77001
0.6235 Remote Similarity NPC473299
0.6235 Remote Similarity NPC477434
0.623 Remote Similarity NPC176500
0.622 Remote Similarity NPC19841
0.622 Remote Similarity NPC73013
0.6212 Remote Similarity NPC274261
0.6212 Remote Similarity NPC291724
0.6207 Remote Similarity NPC51662
0.6207 Remote Similarity NPC314364
0.6184 Remote Similarity NPC319007
0.618 Remote Similarity NPC470114
0.6173 Remote Similarity NPC108014
0.6163 Remote Similarity NPC473350
0.6154 Remote Similarity NPC96322
0.6145 Remote Similarity NPC51507
0.6145 Remote Similarity NPC60568
0.6125 Remote Similarity NPC471491
0.6111 Remote Similarity NPC216137
0.6111 Remote Similarity NPC204173
0.6111 Remote Similarity NPC66145
0.6111 Remote Similarity NPC475878
0.6104 Remote Similarity NPC28526
0.6098 Remote Similarity NPC470014
0.6092 Remote Similarity NPC70555
0.6092 Remote Similarity NPC238593
0.6092 Remote Similarity NPC70422
0.6092 Remote Similarity NPC304558
0.6092 Remote Similarity NPC104961
0.6082 Remote Similarity NPC473701
0.6082 Remote Similarity NPC473526
0.6082 Remote Similarity NPC469629
0.6076 Remote Similarity NPC248567
0.6071 Remote Similarity NPC209318
0.6071 Remote Similarity NPC39411
0.6071 Remote Similarity NPC255580
0.6071 Remote Similarity NPC58631
0.6071 Remote Similarity NPC223330
0.6067 Remote Similarity NPC477443
0.6067 Remote Similarity NPC477440
0.6049 Remote Similarity NPC475744
0.6049 Remote Similarity NPC476985
0.6049 Remote Similarity NPC474316
0.6047 Remote Similarity NPC79308
0.6047 Remote Similarity NPC9060
0.6047 Remote Similarity NPC34984
0.6047 Remote Similarity NPC181871
0.6047 Remote Similarity NPC319909
0.6047 Remote Similarity NPC473791
0.6047 Remote Similarity NPC25037
0.6044 Remote Similarity NPC472237
0.6044 Remote Similarity NPC472232
0.6044 Remote Similarity NPC228700
0.6044 Remote Similarity NPC472238
0.6044 Remote Similarity NPC472231
0.6029 Remote Similarity NPC233143
0.6029 Remote Similarity NPC72722
0.6027 Remote Similarity NPC83088
0.6027 Remote Similarity NPC10659
0.6026 Remote Similarity NPC472955
0.6022 Remote Similarity NPC193785
0.6022 Remote Similarity NPC116683
0.6 Remote Similarity NPC143979
0.6 Remote Similarity NPC320537
0.6 Remote Similarity NPC212340
0.6 Remote Similarity NPC477433
0.6 Remote Similarity NPC477444
0.6 Remote Similarity NPC317212
0.6 Remote Similarity NPC469643
0.6 Remote Similarity NPC469641
0.6 Remote Similarity NPC477442
0.5978 Remote Similarity NPC309127
0.5978 Remote Similarity NPC247877
0.5978 Remote Similarity NPC289004
0.5977 Remote Similarity NPC476715
0.5977 Remote Similarity NPC474572
0.5977 Remote Similarity NPC477445
0.5976 Remote Similarity NPC474003
0.5976 Remote Similarity NPC469867
0.5976 Remote Similarity NPC477918
0.5976 Remote Similarity NPC474760
0.5974 Remote Similarity NPC82315
0.5972 Remote Similarity NPC17935
0.5972 Remote Similarity NPC9880
0.5972 Remote Similarity NPC470363
0.5972 Remote Similarity NPC87828
0.5972 Remote Similarity NPC230070
0.5957 Remote Similarity NPC278028
0.5957 Remote Similarity NPC328180
0.5955 Remote Similarity NPC53158
0.5955 Remote Similarity NPC476435
0.5952 Remote Similarity NPC6823
0.5949 Remote Similarity NPC474590
0.5942 Remote Similarity NPC319589
0.5938 Remote Similarity NPC308301
0.5938 Remote Similarity NPC474053
0.5938 Remote Similarity NPC304624
0.5934 Remote Similarity NPC469627
0.593 Remote Similarity NPC128246
0.593 Remote Similarity NPC111409
0.5926 Remote Similarity NPC477934
0.5926 Remote Similarity NPC35871
0.5926 Remote Similarity NPC68565
0.5921 Remote Similarity NPC241949
0.5921 Remote Similarity NPC18252
0.5914 Remote Similarity NPC62407
0.5914 Remote Similarity NPC287354
0.5909 Remote Similarity NPC235196
0.5909 Remote Similarity NPC228593
0.5909 Remote Similarity NPC120395
0.5904 Remote Similarity NPC252483
0.5904 Remote Similarity NPC191345
0.5897 Remote Similarity NPC296522
0.5897 Remote Similarity NPC199557
0.5897 Remote Similarity NPC144511
0.5897 Remote Similarity NPC475062
0.5897 Remote Similarity NPC295788
0.5895 Remote Similarity NPC211087
0.5895 Remote Similarity NPC253995
0.5895 Remote Similarity NPC274695
0.589 Remote Similarity NPC469921
0.5889 Remote Similarity NPC52198
0.5889 Remote Similarity NPC12872

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC295256 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
1.0 High Similarity NPD9496 Clinical (unspecified phase)
0.9219 High Similarity NPD229 Approved
0.6105 Remote Similarity NPD1700 Approved
0.5904 Remote Similarity NPD4238 Approved
0.5904 Remote Similarity NPD4802 Phase 2
0.5783 Remote Similarity NPD6116 Phase 1
0.5781 Remote Similarity NPD2699 Approved
0.5758 Remote Similarity NPD6125 Clinical (unspecified phase)
0.5753 Remote Similarity NPD3198 Approved
0.575 Remote Similarity NPD5777 Approved
0.5714 Remote Similarity NPD615 Clinical (unspecified phase)
0.5698 Remote Similarity NPD1780 Approved
0.5698 Remote Similarity NPD1779 Approved
0.5663 Remote Similarity NPD6117 Approved
0.56 Remote Similarity NPD4057 Clinical (unspecified phase)
0.56 Remote Similarity NPD4056 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   9877482
ChEMBL   CHEMBL298246
ZINC  

Physicochemical Properties

Molecular Weight:  168.04
ALogP:  -1.3349
MLogP:  1.9
XLogP:  -0.519
# Rotatable Bonds:  0
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  12

Download Data

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