Natural Product: NPC4834

Natural Product ID:  NPC4834
Common Name:   Cespitulactam E
IUPAC Name:  
Synonyms:   Cespitulactam E
Molecular Formula:   C22H31NO3
Standard InCHIKey:  XUQXKZLEWMASSE-GLHMNVQHSA-N
Standard InCHI:  InChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25)/b14-11+/t16-,17+,19-/m1/s1
Canonical SMILES:  C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@H](C/C(=C/[C@H](C1)OC(=O)C)/C)N=C3O
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
NPO2560 Cespitularia taeniata Species Xeniidae Eukaryota Taiwan PMID[18052327]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3173 Organism Arthroderma benhamiae Arthroderma benhamiae MIC = 4.16 ug/ml 12088423

  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 NPC4834 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
0.8901 High Similarity NPC34754
0.819 Intermediate Similarity NPC113012
0.819 Intermediate Similarity NPC122926
0.7524 Intermediate Similarity NPC50815
0.7524 Intermediate Similarity NPC247060
0.7453 Intermediate Similarity NPC474563
0.7449 Intermediate Similarity NPC312561
0.7396 Intermediate Similarity NPC472377
0.7387 Intermediate Similarity NPC469968
0.7387 Intermediate Similarity NPC80834
0.7358 Intermediate Similarity NPC469598
0.7353 Intermediate Similarity NPC473314
0.734 Intermediate Similarity NPC242767
0.7339 Intermediate Similarity NPC307903
0.7339 Intermediate Similarity NPC140251
0.7245 Intermediate Similarity NPC471795
0.7228 Intermediate Similarity NPC281942
0.7228 Intermediate Similarity NPC232426
0.7222 Intermediate Similarity NPC119329
0.7216 Intermediate Similarity NPC311070
0.72 Intermediate Similarity NPC472378
0.7196 Intermediate Similarity NPC471083
0.7172 Intermediate Similarity NPC471219
0.7157 Intermediate Similarity NPC141831
0.713 Intermediate Similarity NPC476190
0.7129 Intermediate Similarity NPC470734
0.7119 Intermediate Similarity NPC472458
0.7113 Intermediate Similarity NPC39966
0.7103 Intermediate Similarity NPC77703
0.7071 Intermediate Similarity NPC42586
0.7071 Intermediate Similarity NPC473251
0.7059 Intermediate Similarity NPC78973
0.7054 Intermediate Similarity NPC476290
0.7041 Intermediate Similarity NPC474809
0.7041 Intermediate Similarity NPC49208
0.7041 Intermediate Similarity NPC193198
0.7041 Intermediate Similarity NPC42476
0.7041 Intermediate Similarity NPC23748
0.7034 Intermediate Similarity NPC242692
0.7019 Intermediate Similarity NPC298973
0.7019 Intermediate Similarity NPC104925
0.701 Intermediate Similarity NPC475944
0.7 Intermediate Similarity NPC329692
0.699 Remote Similarity NPC472264
0.6972 Remote Similarity NPC474583
0.6972 Remote Similarity NPC45365
0.6972 Remote Similarity NPC293299
0.6964 Remote Similarity NPC474725
0.6947 Remote Similarity NPC262747
0.6942 Remote Similarity NPC237286
0.6939 Remote Similarity NPC224072
0.6939 Remote Similarity NPC471218
0.6937 Remote Similarity NPC169375
0.6937 Remote Similarity NPC475800
0.6931 Remote Similarity NPC471796
0.6931 Remote Similarity NPC131329
0.693 Remote Similarity NPC476269
0.6923 Remote Similarity NPC476956
0.6923 Remote Similarity NPC9714
0.6923 Remote Similarity NPC115021
0.69 Remote Similarity NPC35933
0.6893 Remote Similarity NPC221111
0.6893 Remote Similarity NPC182136
0.6893 Remote Similarity NPC280149
0.6875 Remote Similarity NPC209135
0.6875 Remote Similarity NPC474816
0.6869 Remote Similarity NPC12283
0.6869 Remote Similarity NPC474193
0.6863 Remote Similarity NPC472809
0.6863 Remote Similarity NPC324405
0.6863 Remote Similarity NPC472810
0.6857 Remote Similarity NPC469697
0.6857 Remote Similarity NPC280710
0.6857 Remote Similarity NPC243985
0.6857 Remote Similarity NPC53685
0.6847 Remote Similarity NPC36497
0.6847 Remote Similarity NPC55462
0.6842 Remote Similarity NPC66862
0.6832 Remote Similarity NPC131813
0.6827 Remote Similarity NPC177641
0.6827 Remote Similarity NPC329842
0.6827 Remote Similarity NPC472811
0.6827 Remote Similarity NPC234335
0.6822 Remote Similarity NPC240650
0.6818 Remote Similarity NPC90538
0.6797 Remote Similarity NPC90693
0.6797 Remote Similarity NPC64897
0.6796 Remote Similarity NPC246028
0.6796 Remote Similarity NPC20946
0.6796 Remote Similarity NPC5509
0.6796 Remote Similarity NPC50488
0.6796 Remote Similarity NPC473647
0.6796 Remote Similarity NPC474396
0.6789 Remote Similarity NPC474873
0.678 Remote Similarity NPC470276
0.6771 Remote Similarity NPC283619
0.6768 Remote Similarity NPC256112
0.6768 Remote Similarity NPC471298
0.6765 Remote Similarity NPC166857
0.6762 Remote Similarity NPC472812
0.6762 Remote Similarity NPC53555
0.6754 Remote Similarity NPC328052
0.6735 Remote Similarity NPC233332
0.6731 Remote Similarity NPC220216
0.6731 Remote Similarity NPC310479
0.6729 Remote Similarity NPC162346
0.6701 Remote Similarity NPC184737
0.67 Remote Similarity NPC477667
0.67 Remote Similarity NPC471297
0.67 Remote Similarity NPC477124
0.6699 Remote Similarity NPC474629
0.6699 Remote Similarity NPC24816
0.6699 Remote Similarity NPC316186
0.6698 Remote Similarity NPC470255
0.6696 Remote Similarity NPC135216
0.6696 Remote Similarity NPC258130
0.6696 Remote Similarity NPC101106
0.6667 Remote Similarity NPC53844
0.6667 Remote Similarity NPC166458
0.6667 Remote Similarity NPC474891
0.6667 Remote Similarity NPC477122
0.6667 Remote Similarity NPC208094
0.6667 Remote Similarity NPC476317
0.6667 Remote Similarity NPC124374
0.6667 Remote Similarity NPC140300
0.6667 Remote Similarity NPC177037
0.6667 Remote Similarity NPC98112
0.6667 Remote Similarity NPC477668
0.6667 Remote Similarity NPC4299
0.6667 Remote Similarity NPC25554
0.6667 Remote Similarity NPC472814
0.6638 Remote Similarity NPC268327
0.6638 Remote Similarity NPC295444
0.6638 Remote Similarity NPC273215
0.6637 Remote Similarity NPC25340
0.6636 Remote Similarity NPC472441
0.6636 Remote Similarity NPC295347
0.6636 Remote Similarity NPC175531
0.6636 Remote Similarity NPC276110
0.6635 Remote Similarity NPC261320
0.6634 Remote Similarity NPC471301
0.6634 Remote Similarity NPC96055
0.6633 Remote Similarity NPC100906
0.6613 Remote Similarity NPC204556
0.661 Remote Similarity NPC165396
0.6609 Remote Similarity NPC472359
0.6609 Remote Similarity NPC72753
0.6604 Remote Similarity NPC93027
0.6604 Remote Similarity NPC205034
0.6604 Remote Similarity NPC7349
0.6604 Remote Similarity NPC162615
0.6604 Remote Similarity NPC99653
0.6604 Remote Similarity NPC152778
0.6604 Remote Similarity NPC472954
0.6602 Remote Similarity NPC245004
0.6602 Remote Similarity NPC476600
0.66 Remote Similarity NPC323251
0.6598 Remote Similarity NPC40049
0.6598 Remote Similarity NPC476439
0.6596 Remote Similarity NPC472254
0.6583 Remote Similarity NPC35037
0.6579 Remote Similarity NPC471636
0.6579 Remote Similarity NPC287572
0.6574 Remote Similarity NPC473153
0.6574 Remote Similarity NPC165632
0.6571 Remote Similarity NPC469403
0.6569 Remote Similarity NPC472442
0.6569 Remote Similarity NPC106416
0.6569 Remote Similarity NPC119001
0.6569 Remote Similarity NPC474013
0.6569 Remote Similarity NPC65661
0.6569 Remote Similarity NPC189311
0.6569 Remote Similarity NPC30984
0.6569 Remote Similarity NPC86316
0.6569 Remote Similarity NPC75810
0.6569 Remote Similarity NPC52628
0.6566 Remote Similarity NPC195424
0.656 Remote Similarity NPC476957
0.6559 Remote Similarity NPC101622
0.6559 Remote Similarity NPC280065
0.6559 Remote Similarity NPC45060
0.6555 Remote Similarity NPC470275
0.6552 Remote Similarity NPC29501
0.6549 Remote Similarity NPC86906
0.6545 Remote Similarity NPC474012
0.6545 Remote Similarity NPC239768
0.6545 Remote Similarity NPC38855
0.6545 Remote Similarity NPC476299
0.6545 Remote Similarity NPC128698
0.6542 Remote Similarity NPC472360
0.6542 Remote Similarity NPC105490
0.6542 Remote Similarity NPC472416
0.6542 Remote Similarity NPC477290
0.6542 Remote Similarity NPC250075
0.6542 Remote Similarity NPC474922
0.6542 Remote Similarity NPC57117
0.6541 Remote Similarity NPC239770
0.6538 Remote Similarity NPC246209
0.6538 Remote Similarity NPC477128
0.6538 Remote Similarity NPC226863

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC4834 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
0.7054 Intermediate Similarity NPD6420 Discontinued
0.672 Remote Similarity NPD6914 Discontinued
0.6696 Remote Similarity NPD4211 Phase 1
0.6604 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6555 Remote Similarity NPD7505 Discontinued
0.6545 Remote Similarity NPD6404 Discontinued
0.6542 Remote Similarity NPD5771 Approved
0.6522 Remote Similarity NPD6413 Approved
0.6471 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6422 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6389 Remote Similarity NPD5707 Approved
0.6321 Remote Similarity NPD6051 Approved
0.6306 Remote Similarity NPD4225 Approved
0.6275 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6261 Remote Similarity NPD6640 Phase 3
0.625 Remote Similarity NPD7640 Approved
0.625 Remote Similarity NPD7639 Approved
0.621 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6421 Discontinued
0.6162 Remote Similarity NPD1346 Approved
0.6161 Remote Similarity NPD7638 Approved
0.6147 Remote Similarity NPD6399 Phase 3
0.6134 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6126 Remote Similarity NPD4228 Discovery
0.6071 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6032 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6032 Remote Similarity NPD7623 Phase 3
0.6019 Remote Similarity NPD1448 Clinical (unspecified phase)
0.6 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6 Remote Similarity NPD1719 Phase 1
0.6 Remote Similarity NPD2204 Approved
0.5962 Remote Similarity NPD3667 Approved
0.5946 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5943 Remote Similarity NPD1694 Approved
0.5926 Remote Similarity NPD4722 Approved
0.5926 Remote Similarity NPD4723 Approved
0.5909 Remote Similarity NPD7637 Suspended
0.5909 Remote Similarity NPD7260 Phase 2
0.59 Remote Similarity NPD6942 Approved
0.59 Remote Similarity NPD8264 Approved
0.59 Remote Similarity NPD7339 Approved
0.59 Remote Similarity NPD8039 Approved
0.5888 Remote Similarity NPD7521 Approved
0.5888 Remote Similarity NPD6409 Approved
0.5888 Remote Similarity NPD7334 Approved
0.5888 Remote Similarity NPD5330 Approved
0.5888 Remote Similarity NPD7146 Approved
0.5888 Remote Similarity NPD6684 Approved
0.5887 Remote Similarity NPD7500 Approved
0.5876 Remote Similarity NPD791 Approved
0.5876 Remote Similarity NPD15 Approved
0.5865 Remote Similarity NPD857 Phase 3
0.5856 Remote Similarity NPD5778 Approved
0.5856 Remote Similarity NPD5779 Approved
0.5851 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5849 Remote Similarity NPD4786 Approved
0.5847 Remote Similarity NPD5357 Phase 1
0.5833 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5818 Remote Similarity NPD5785 Approved
0.5812 Remote Similarity NPD2258 Approved
0.5812 Remote Similarity NPD2259 Approved
0.5804 Remote Similarity NPD7748 Approved
0.5794 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5789 Remote Similarity NPD2685 Clinical (unspecified phase)
0.578 Remote Similarity NPD7513 Clinical (unspecified phase)
0.578 Remote Similarity NPD6903 Approved
0.5772 Remote Similarity NPD1376 Discontinued
0.5769 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6411 Approved
0.576 Remote Similarity NPD7115 Discovery
0.5755 Remote Similarity NPD5362 Discontinued
0.5755 Remote Similarity NPD7154 Phase 3
0.5755 Remote Similarity NPD6695 Phase 3
0.5752 Remote Similarity NPD5695 Phase 3
0.575 Remote Similarity NPD6686 Approved
0.5728 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5726 Remote Similarity NPD7632 Discontinued
0.5725 Remote Similarity NPD7746 Phase 1
0.5725 Remote Similarity NPD7747 Phase 1
0.5714 Remote Similarity NPD1082 Approved
0.5701 Remote Similarity NPD3133 Approved
0.5701 Remote Similarity NPD3666 Approved
0.5701 Remote Similarity NPD3665 Phase 1
0.5701 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5676 Remote Similarity NPD4001 Clinical (unspecified phase)
0.5676 Remote Similarity NPD6094 Approved
0.5676 Remote Similarity NPD6095 Approved
0.5673 Remote Similarity NPD7645 Phase 2
0.5673 Remote Similarity NPD6929 Approved
0.5652 Remote Similarity NPD6083 Phase 2
0.5652 Remote Similarity NPD6334 Approved
0.5652 Remote Similarity NPD6084 Phase 2
0.5652 Remote Similarity NPD6333 Approved
0.5652 Remote Similarity NPD7902 Approved
0.5649 Remote Similarity NPD8273 Phase 1
0.5644 Remote Similarity NPD6924 Approved
0.5644 Remote Similarity NPD6926 Approved
0.5641 Remote Similarity NPD4159 Approved
0.5641 Remote Similarity NPD5344 Discontinued
0.5638 Remote Similarity NPD368 Approved
0.5636 Remote Similarity NPD5737 Approved
0.5636 Remote Similarity NPD6672 Approved
0.563 Remote Similarity NPD6845 Suspended
0.5625 Remote Similarity NPD7515 Phase 2
0.5625 Remote Similarity NPD5693 Phase 1
0.5619 Remote Similarity NPD4820 Approved
0.5619 Remote Similarity NPD4821 Approved
0.5619 Remote Similarity NPD6931 Approved
0.5619 Remote Similarity NPD4819 Approved
0.5619 Remote Similarity NPD6930 Phase 2
0.5619 Remote Similarity NPD4822 Approved
0.5615 Remote Similarity NPD7122 Discontinued
0.5614 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5607 Remote Similarity NPD5332 Approved
0.5607 Remote Similarity NPD5331 Approved
0.5606 Remote Similarity NPD8074 Phase 3
0.5603 Remote Similarity NPD5696 Approved

Structure

External Identifiers

PubChem CID   24762832
ChEMBL   CHEMBL251661
ZINC  

Physicochemical Properties

Molecular Weight:  357.23
ALogP:  2.4959
MLogP:  3.44
XLogP:  3.659
# Rotatable Bonds:  7
Polar Surface Area:  58.89
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  26

Download Data

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