Natural Product: NPC23187

Natural Product ID:  NPC23187
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H20O4
Standard InCHIKey:  CWAJEURPJYKGRL-PRSHDEELSA-N
Standard InCHI:  InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h10-12H,4-7H2,1-3H3/t10-,11+,12+,14+,15-/m0/s1
Canonical SMILES:  O=C1O[C@@H]2C(=C1C)C[C@H]1O[C@]1(C)CC[C@@H]1[C@@](C2)(C)O1
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
NPO29436 Vepris punctata Species Rutaceae Eukaryota wood Madagascar Rainforest PMID[15165160]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT179 Cell Line A2780 Homo sapiens IC50 = 3.8 ug/ml 24582402

  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 NPC23187 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
0.8537 High Similarity NPC204048
0.8046 Intermediate Similarity NPC158061
0.7882 Intermediate Similarity NPC50637
0.7857 Intermediate Similarity NPC470238
0.7857 Intermediate Similarity NPC138647
0.7816 Intermediate Similarity NPC166919
0.7805 Intermediate Similarity NPC474739
0.7765 Intermediate Similarity NPC474547
0.7763 Intermediate Similarity NPC276290
0.7727 Intermediate Similarity NPC312042
0.7717 Intermediate Similarity NPC208233
0.7692 Intermediate Similarity NPC35498
0.7692 Intermediate Similarity NPC477084
0.7667 Intermediate Similarity NPC473316
0.7667 Intermediate Similarity NPC473330
0.7667 Intermediate Similarity NPC140543
0.7647 Intermediate Similarity NPC37005
0.7647 Intermediate Similarity NPC16887
0.7647 Intermediate Similarity NPC53011
0.7647 Intermediate Similarity NPC154893
0.7586 Intermediate Similarity NPC475087
0.7586 Intermediate Similarity NPC475703
0.7556 Intermediate Similarity NPC125674
0.7556 Intermediate Similarity NPC475838
0.7556 Intermediate Similarity NPC228451
0.75 Intermediate Similarity NPC141810
0.7473 Intermediate Similarity NPC476267
0.7473 Intermediate Similarity NPC161998
0.7473 Intermediate Similarity NPC471147
0.7473 Intermediate Similarity NPC474247
0.7471 Intermediate Similarity NPC137253
0.7436 Intermediate Similarity NPC269841
0.7419 Intermediate Similarity NPC471140
0.7416 Intermediate Similarity NPC151770
0.7407 Intermediate Similarity NPC93213
0.7391 Intermediate Similarity NPC220221
0.7386 Intermediate Similarity NPC231889
0.7368 Intermediate Similarity NPC264477
0.7368 Intermediate Similarity NPC477511
0.734 Intermediate Similarity NPC474213
0.734 Intermediate Similarity NPC473326
0.7333 Intermediate Similarity NPC475748
0.7333 Intermediate Similarity NPC62815
0.7326 Intermediate Similarity NPC475842
0.7326 Intermediate Similarity NPC272814
0.7326 Intermediate Similarity NPC231601
0.7317 Intermediate Similarity NPC301525
0.7312 Intermediate Similarity NPC279621
0.7312 Intermediate Similarity NPC98165
0.7312 Intermediate Similarity NPC230800
0.7273 Intermediate Similarity NPC474045
0.7273 Intermediate Similarity NPC261253
0.7262 Intermediate Similarity NPC617
0.7253 Intermediate Similarity NPC70251
0.7253 Intermediate Similarity NPC475881
0.7241 Intermediate Similarity NPC186155
0.7241 Intermediate Similarity NPC78673
0.7241 Intermediate Similarity NPC160517
0.7229 Intermediate Similarity NPC84360
0.7216 Intermediate Similarity NPC165608
0.7209 Intermediate Similarity NPC35556
0.7204 Intermediate Similarity NPC471141
0.7204 Intermediate Similarity NPC111273
0.7204 Intermediate Similarity NPC471915
0.7191 Intermediate Similarity NPC5130
0.7179 Intermediate Similarity NPC472266
0.7174 Intermediate Similarity NPC471483
0.7159 Intermediate Similarity NPC319795
0.7159 Intermediate Similarity NPC38468
0.7159 Intermediate Similarity NPC215364
0.7159 Intermediate Similarity NPC50362
0.7158 Intermediate Similarity NPC222303
0.7158 Intermediate Similarity NPC279561
0.7143 Intermediate Similarity NPC477510
0.7143 Intermediate Similarity NPC471143
0.7143 Intermediate Similarity NPC49342
0.7143 Intermediate Similarity NPC475855
0.7143 Intermediate Similarity NPC251385
0.7143 Intermediate Similarity NPC179394
0.7143 Intermediate Similarity NPC144133
0.7128 Intermediate Similarity NPC475380
0.7128 Intermediate Similarity NPC209297
0.7126 Intermediate Similarity NPC170286
0.7126 Intermediate Similarity NPC474193
0.7126 Intermediate Similarity NPC128429
0.7126 Intermediate Similarity NPC12283
0.7126 Intermediate Similarity NPC170377
0.7125 Intermediate Similarity NPC469660
0.7113 Intermediate Similarity NPC471148
0.7111 Intermediate Similarity NPC475902
0.7111 Intermediate Similarity NPC224652
0.7111 Intermediate Similarity NPC260343
0.7105 Intermediate Similarity NPC217940
0.7097 Intermediate Similarity NPC303942
0.7097 Intermediate Similarity NPC140277
0.7097 Intermediate Similarity NPC57405
0.7083 Intermediate Similarity NPC288876
0.7083 Intermediate Similarity NPC477512
0.7079 Intermediate Similarity NPC284902
0.7079 Intermediate Similarity NPC61527
0.7079 Intermediate Similarity NPC469676
0.7073 Intermediate Similarity NPC477204
0.7073 Intermediate Similarity NPC474758
0.7071 Intermediate Similarity NPC477090
0.7065 Intermediate Similarity NPC20713
0.7059 Intermediate Similarity NPC80471
0.7059 Intermediate Similarity NPC5908
0.7059 Intermediate Similarity NPC110373
0.7053 Intermediate Similarity NPC205143
0.7053 Intermediate Similarity NPC475446
0.7053 Intermediate Similarity NPC311241
0.7053 Intermediate Similarity NPC100912
0.7045 Intermediate Similarity NPC32223
0.7045 Intermediate Similarity NPC290052
0.7033 Intermediate Similarity NPC32922
0.7033 Intermediate Similarity NPC475971
0.7033 Intermediate Similarity NPC4986
0.7021 Intermediate Similarity NPC475659
0.7021 Intermediate Similarity NPC270013
0.7021 Intermediate Similarity NPC14961
0.7021 Intermediate Similarity NPC471492
0.7011 Intermediate Similarity NPC475936
0.701 Intermediate Similarity NPC474339
0.701 Intermediate Similarity NPC164598
0.7 Intermediate Similarity NPC160138
0.7 Intermediate Similarity NPC477513
0.7 Intermediate Similarity NPC476600
0.7 Intermediate Similarity NPC265574
0.6989 Remote Similarity NPC212486
0.6989 Remote Similarity NPC110022
0.6979 Remote Similarity NPC107806
0.6979 Remote Similarity NPC72647
0.6977 Remote Similarity NPC474510
0.6957 Remote Similarity NPC469718
0.6957 Remote Similarity NPC3952
0.6957 Remote Similarity NPC473448
0.6957 Remote Similarity NPC329857
0.6951 Remote Similarity NPC222244
0.6951 Remote Similarity NPC16349
0.6947 Remote Similarity NPC299396
0.6947 Remote Similarity NPC301596
0.6947 Remote Similarity NPC476315
0.6947 Remote Similarity NPC194132
0.6947 Remote Similarity NPC17585
0.6947 Remote Similarity NPC473859
0.6947 Remote Similarity NPC473333
0.6947 Remote Similarity NPC172998
0.6941 Remote Similarity NPC184737
0.6941 Remote Similarity NPC474005
0.6932 Remote Similarity NPC53867
0.6932 Remote Similarity NPC474809
0.6923 Remote Similarity NPC93411
0.6915 Remote Similarity NPC474035
0.6915 Remote Similarity NPC474338
0.6915 Remote Similarity NPC81386
0.6915 Remote Similarity NPC477131
0.6907 Remote Similarity NPC16601
0.6905 Remote Similarity NPC469880
0.6905 Remote Similarity NPC235906
0.6897 Remote Similarity NPC112868
0.6897 Remote Similarity NPC474894
0.6897 Remote Similarity NPC281949
0.6897 Remote Similarity NPC301477
0.6897 Remote Similarity NPC473339
0.6897 Remote Similarity NPC79277
0.6897 Remote Similarity NPC475481
0.6897 Remote Similarity NPC471552
0.6897 Remote Similarity NPC471325
0.6897 Remote Similarity NPC25684
0.6889 Remote Similarity NPC122502
0.6889 Remote Similarity NPC305475
0.6889 Remote Similarity NPC471480
0.6889 Remote Similarity NPC475461
0.6882 Remote Similarity NPC78594
0.6875 Remote Similarity NPC471490
0.6875 Remote Similarity NPC2666
0.6875 Remote Similarity NPC199099
0.686 Remote Similarity NPC86971
0.686 Remote Similarity NPC469608
0.686 Remote Similarity NPC271632
0.686 Remote Similarity NPC270126
0.686 Remote Similarity NPC178277
0.686 Remote Similarity NPC139712
0.6854 Remote Similarity NPC191476
0.6854 Remote Similarity NPC82297
0.6854 Remote Similarity NPC114979
0.6848 Remote Similarity NPC295312
0.6848 Remote Similarity NPC225283
0.6848 Remote Similarity NPC212664
0.6848 Remote Similarity NPC64913
0.6848 Remote Similarity NPC133450
0.6848 Remote Similarity NPC242877
0.6842 Remote Similarity NPC469873
0.6842 Remote Similarity NPC474947
0.6842 Remote Similarity NPC234339
0.6842 Remote Similarity NPC304886
0.6842 Remote Similarity NPC273197
0.6842 Remote Similarity NPC37408
0.6837 Remote Similarity NPC201718
0.6837 Remote Similarity NPC473332

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC23187 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
0.7368 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7838 Discovery
0.7033 Intermediate Similarity NPD1695 Approved
0.6957 Remote Similarity NPD46 Approved
0.6957 Remote Similarity NPD6698 Approved
0.6907 Remote Similarity NPD6648 Approved
0.6837 Remote Similarity NPD5344 Discontinued
0.6832 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6699 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6635 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6264 Remote Similarity NPD4752 Clinical (unspecified phase)
0.619 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6168 Remote Similarity NPD6371 Approved
0.6139 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5209 Approved
0.6064 Remote Similarity NPD1694 Approved
0.6 Remote Similarity NPD4249 Approved
0.6 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5981 Remote Similarity NPD6686 Approved
0.598 Remote Similarity NPD7638 Approved
0.5938 Remote Similarity NPD4251 Approved
0.5938 Remote Similarity NPD4250 Approved
0.5922 Remote Similarity NPD7640 Approved
0.5922 Remote Similarity NPD7639 Approved
0.5909 Remote Similarity NPD6053 Discontinued
0.5895 Remote Similarity NPD6082 Clinical (unspecified phase)
0.587 Remote Similarity NPD5790 Clinical (unspecified phase)
0.587 Remote Similarity NPD4820 Approved
0.587 Remote Similarity NPD4821 Approved
0.587 Remote Similarity NPD4819 Approved
0.587 Remote Similarity NPD4822 Approved
0.5859 Remote Similarity NPD7983 Approved
0.5851 Remote Similarity NPD7154 Phase 3
0.5825 Remote Similarity NPD4225 Approved
0.581 Remote Similarity NPD7632 Discontinued
0.5794 Remote Similarity NPD6008 Approved
0.5758 Remote Similarity NPD3168 Discontinued
0.5743 Remote Similarity NPD5282 Discontinued
0.5676 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5667 Remote Similarity NPD8039 Approved
0.5657 Remote Similarity NPD6051 Approved
0.5652 Remote Similarity NPD4268 Approved
0.5652 Remote Similarity NPD4271 Approved
0.5644 Remote Similarity NPD5779 Approved
0.5644 Remote Similarity NPD5778 Approved
0.56 Remote Similarity NPD5785 Approved

Structure

External Identifiers

PubChem CID   44559540
ChEMBL   CHEMBL511442
ZINC  

Physicochemical Properties

Molecular Weight:  264.14
ALogP:  0.7629
MLogP:  2.67
XLogP:  1.319
# Rotatable Bonds:  3
Polar Surface Area:  51.36
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  19

Download Data

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Biological Activities  
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