Natural Product: NPC101676

Natural Product ID:  NPC101676
Common Name:   Eleutherobin Aglycon
IUPAC Name:  
Synonyms:   Eleutherobin Aglycon
Molecular Formula:   C28H38N2O5
Standard InCHIKey:  KRKBJGWABZAQHV-MMFKBRBESA-N
Standard InCHI:  InChI=1S/C28H38N2O5/c1-18(2)22-9-7-19(3)23-14-25(34-26(32)10-8-21-15-30(5)17-29-21)27(4)11-12-28(33-6,35-27)20(16-31)13-24(22)23/h7-8,10-13,15,17-18,22-25,31H,9,14,16H2,1-6H3/b10-8+,20-13-/t22-,23+,24-,25+,27+,28-/m1/s1
Canonical SMILES:  OC/C/1=C/[C@H]2[C@@H](C[C@@H]([C@]3(O[C@]1(OC)C=C3)C)OC(=O)/C=C/c1ncn(c1)C)C(=CC[C@@H]2C(C)C)C
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
NPO32836 bellonella albiflora Species Alcyoniidae Eukaryota PMID[12713406]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 0.09 ug/ml 8277308

  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 NPC101676 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
0.9643 High Similarity NPC133782
0.9643 High Similarity NPC144474
0.9643 High Similarity NPC527
0.9368 High Similarity NPC233431
0.9368 High Similarity NPC300139
0.71 Intermediate Similarity NPC54537
0.6788 Remote Similarity NPC473585
0.6684 Remote Similarity NPC477119
0.665 Remote Similarity NPC265111
0.6566 Remote Similarity NPC477118
0.6533 Remote Similarity NPC477120
0.6358 Remote Similarity NPC243319
0.633 Remote Similarity NPC12100
0.6263 Remote Similarity NPC124276
0.625 Remote Similarity NPC242923
0.6223 Remote Similarity NPC472834
0.6135 Remote Similarity NPC201900
0.6126 Remote Similarity NPC308906
0.6 Remote Similarity NPC280638
0.6 Remote Similarity NPC17305
0.5978 Remote Similarity NPC8590
0.5949 Remote Similarity NPC477805
0.5949 Remote Similarity NPC477795
0.5949 Remote Similarity NPC477796
0.5949 Remote Similarity NPC477806
0.5918 Remote Similarity NPC150447
0.5882 Remote Similarity NPC54981
0.5864 Remote Similarity NPC282531
0.5859 Remote Similarity NPC2395
0.5853 Remote Similarity NPC157821
0.5837 Remote Similarity NPC209917
0.5833 Remote Similarity NPC276373
0.5826 Remote Similarity NPC476516
0.5822 Remote Similarity NPC162812
0.5822 Remote Similarity NPC238945
0.5818 Remote Similarity NPC63041
0.5818 Remote Similarity NPC127677
0.5815 Remote Similarity NPC470139
0.5806 Remote Similarity NPC5802
0.5792 Remote Similarity NPC48042
0.5792 Remote Similarity NPC304179
0.5792 Remote Similarity NPC472550
0.5785 Remote Similarity NPC292517
0.5783 Remote Similarity NPC235885
0.5773 Remote Similarity NPC472833
0.5773 Remote Similarity NPC46225
0.5769 Remote Similarity NPC89987
0.5769 Remote Similarity NPC280290
0.5765 Remote Similarity NPC472832
0.5765 Remote Similarity NPC18308
0.576 Remote Similarity NPC300183
0.5759 Remote Similarity NPC282247
0.5759 Remote Similarity NPC54744
0.5755 Remote Similarity NPC313504
0.5747 Remote Similarity NPC71238
0.5747 Remote Similarity NPC258062
0.5733 Remote Similarity NPC323244
0.5726 Remote Similarity NPC476517
0.5726 Remote Similarity NPC160666
0.5714 Remote Similarity NPC313514
0.5714 Remote Similarity NPC475498
0.5714 Remote Similarity NPC325775
0.5714 Remote Similarity NPC475137
0.5714 Remote Similarity NPC472553
0.5714 Remote Similarity NPC328798
0.5714 Remote Similarity NPC473850
0.5708 Remote Similarity NPC30570
0.5708 Remote Similarity NPC477910
0.5708 Remote Similarity NPC98715
0.5702 Remote Similarity NPC136924
0.5701 Remote Similarity NPC225821
0.569 Remote Similarity NPC471614
0.569 Remote Similarity NPC473506
0.5683 Remote Similarity NPC477908
0.5683 Remote Similarity NPC206343
0.5671 Remote Similarity NPC76565
0.5671 Remote Similarity NPC250807
0.5671 Remote Similarity NPC57797
0.5664 Remote Similarity NPC319128
0.5664 Remote Similarity NPC228331
0.5654 Remote Similarity NPC170751
0.5652 Remote Similarity NPC470140
0.565 Remote Similarity NPC472752
0.5644 Remote Similarity NPC151976
0.5641 Remote Similarity NPC475362
0.5641 Remote Similarity NPC475644
0.5641 Remote Similarity NPC470486
0.5641 Remote Similarity NPC471977
0.5641 Remote Similarity NPC471190
0.5639 Remote Similarity NPC477907
0.5639 Remote Similarity NPC42678
0.5639 Remote Similarity NPC477909
0.5636 Remote Similarity NPC328924
0.5634 Remote Similarity NPC127647
0.5633 Remote Similarity NPC216428
0.5633 Remote Similarity NPC472555
0.5633 Remote Similarity NPC250178
0.5631 Remote Similarity NPC475835
0.5628 Remote Similarity NPC46970
0.5619 Remote Similarity NPC62510
0.5615 Remote Similarity NPC76544
0.5615 Remote Similarity NPC167285
0.5615 Remote Similarity NPC226184
0.5614 Remote Similarity NPC471014
0.5614 Remote Similarity NPC475408
0.5602 Remote Similarity NPC99891
0.5602 Remote Similarity NPC37473
0.56 Remote Similarity NPC472436

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC101676 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
0.6617 Remote Similarity NPD6619 Phase 3
0.6583 Remote Similarity NPD3002 Clinical (unspecified phase)
0.6582 Remote Similarity NPD1233 Suspended
0.6509 Remote Similarity NPD5072 Discontinued
0.6498 Remote Similarity NPD8105 Discontinued
0.6497 Remote Similarity NPD1641 Discontinued
0.6432 Remote Similarity NPD7465 Suspended
0.6406 Remote Similarity NPD2812 Clinical (unspecified phase)
0.6406 Remote Similarity NPD2813 Phase 3
0.6358 Remote Similarity NPD9081 Clinical (unspecified phase)
0.6318 Remote Similarity NPD5827 Discontinued
0.6318 Remote Similarity NPD1308 Approved
0.6286 Remote Similarity NPD8629 Discontinued
0.6268 Remote Similarity NPD5665 Clinical (unspecified phase)
0.6256 Remote Similarity NPD5524 Approved
0.6256 Remote Similarity NPD5523 Approved
0.6239 Remote Similarity NPD8375 Approved
0.6209 Remote Similarity NPD568 Approved
0.6209 Remote Similarity NPD567 Approved
0.6209 Remote Similarity NPD566 Approved
0.6199 Remote Similarity NPD4555 Clinical (unspecified phase)
0.6188 Remote Similarity NPD6718 Discontinued
0.6186 Remote Similarity NPD8371 Clinical (unspecified phase)
0.6184 Remote Similarity NPD8119 Discontinued
0.6183 Remote Similarity NPD962 Phase 3
0.617 Remote Similarity NPD8291 Clinical (unspecified phase)
0.6146 Remote Similarity NPD2152 Clinical (unspecified phase)
0.6121 Remote Similarity NPD7103 Approved
0.6109 Remote Similarity NPD7980 Clinical (unspecified phase)
0.6109 Remote Similarity NPD8271 Discontinued
0.6109 Remote Similarity NPD7471 Discontinued
0.6103 Remote Similarity NPD2786 Discontinued
0.61 Remote Similarity NPD1272 Clinical (unspecified phase)
0.6096 Remote Similarity NPD6708 Discontinued
0.6077 Remote Similarity NPD8641 Approved
0.607 Remote Similarity NPD3432 Approved
0.6045 Remote Similarity NPD7276 Approved
0.6045 Remote Similarity NPD7277 Approved
0.6037 Remote Similarity NPD4612 Discontinued
0.603 Remote Similarity NPD1037 Clinical (unspecified phase)
0.6009 Remote Similarity NPD8409 Suspended
0.6 Remote Similarity NPD8004 Discontinued
0.6 Remote Similarity NPD7182 Clinical (unspecified phase)
0.5992 Remote Similarity NPD7197 Approved
0.5991 Remote Similarity NPD8410 Clinical (unspecified phase)
0.5983 Remote Similarity NPD7398 Approved
0.5983 Remote Similarity NPD7397 Approved
0.5981 Remote Similarity NPD994 Phase 2
0.5981 Remote Similarity NPD996 Phase 2
0.5975 Remote Similarity NPD7857 Phase 3
0.5975 Remote Similarity NPD7856 Phase 2
0.5966 Remote Similarity NPD7486 Phase 1
0.5956 Remote Similarity NPD875 Clinical (unspecified phase)
0.595 Remote Similarity NPD966 Clinical (unspecified phase)
0.5938 Remote Similarity NPD3906 Approved
0.5933 Remote Similarity NPD459 Clinical (unspecified phase)
0.5924 Remote Similarity NPD8113 Phase 2
0.5923 Remote Similarity NPD6142 Phase 3
0.5917 Remote Similarity NPD7834 Approved
0.5905 Remote Similarity NPD4950 Approved
0.5899 Remote Similarity NPD2965 Clinical (unspecified phase)
0.589 Remote Similarity NPD7981 Discontinued
0.5885 Remote Similarity NPD6856 Discontinued
0.5882 Remote Similarity NPD949 Phase 1
0.5877 Remote Similarity NPD6849 Phase 2
0.5877 Remote Similarity NPD6850 Phase 2
0.5864 Remote Similarity NPD536 Clinical (unspecified phase)
0.5854 Remote Similarity NPD2523 Phase 2
0.5854 Remote Similarity NPD2526 Phase 2
0.5854 Remote Similarity NPD963 Discontinued
0.5841 Remote Similarity NPD722 Clinical (unspecified phase)
0.5837 Remote Similarity NPD4990 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6036 Suspended
0.5833 Remote Similarity NPD8468 Phase 2
0.5826 Remote Similarity NPD8075 Discontinued
0.5826 Remote Similarity NPD7851 Phase 1
0.5826 Remote Similarity NPD7850 Discontinued
0.5826 Remote Similarity NPD5887 Clinical (unspecified phase)
0.5822 Remote Similarity NPD5080 Phase 2
0.5821 Remote Similarity NPD3347 Clinical (unspecified phase)
0.5801 Remote Similarity NPD7161 Clinical (unspecified phase)
0.5799 Remote Similarity NPD7323 Phase 2
0.5796 Remote Similarity NPD8442 Discontinued
0.5795 Remote Similarity NPD1274 Clinical (unspecified phase)
0.5778 Remote Similarity NPD5079 Phase 2
0.5776 Remote Similarity NPD7767 Approved
0.5768 Remote Similarity NPD6460 Clinical (unspecified phase)
0.5762 Remote Similarity NPD7233 Approved
0.5762 Remote Similarity NPD7234 Approved
0.5756 Remote Similarity NPD6992 Phase 2
0.5753 Remote Similarity NPD7270 Phase 2
0.5753 Remote Similarity NPD5425 Phase 1
0.5751 Remote Similarity NPD1030 Approved
0.5751 Remote Similarity NPD1029 Clinical (unspecified phase)
0.5751 Remote Similarity NPD1027 Approved
0.5749 Remote Similarity NPD7776 Approved
0.5748 Remote Similarity NPD7689 Approved
0.5747 Remote Similarity NPD7947 Clinical (unspecified phase)
0.5744 Remote Similarity NPD3405 Phase 3
0.5742 Remote Similarity NPD5683 Clinical (unspecified phase)
0.5742 Remote Similarity NPD5682 Phase 3
0.5742 Remote Similarity NPD6721 Phase 1
0.5742 Remote Similarity NPD5684 Clinical (unspecified phase)
0.574 Remote Similarity NPD6763 Discontinued
0.5737 Remote Similarity NPD775 Approved
0.5734 Remote Similarity NPD5486 Discontinued
0.5734 Remote Similarity NPD5721 Clinical (unspecified phase)
0.5733 Remote Similarity NPD7694 Discontinued
0.5733 Remote Similarity NPD8292 Phase 2
0.5728 Remote Similarity NPD3485 Clinical (unspecified phase)
0.5727 Remote Similarity NPD2876 Phase 3
0.5727 Remote Similarity NPD2877 Clinical (unspecified phase)
0.5721 Remote Similarity NPD6381 Phase 2
0.5721 Remote Similarity NPD5107 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4938 Phase 2
0.5714 Remote Similarity NPD2902 Phase 2
0.5714 Remote Similarity NPD2903 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4599 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7138 Phase 2
0.5709 Remote Similarity NPD8373 Clinical (unspecified phase)
0.5701 Remote Similarity NPD8071 Approved
0.5701 Remote Similarity NPD1197 Approved
0.569 Remote Similarity NPD6537 Approved
0.569 Remote Similarity NPD6536 Approved
0.5683 Remote Similarity NPD8256 Approved
0.5683 Remote Similarity NPD8257 Approved
0.5683 Remote Similarity NPD8258 Clinical (unspecified phase)
0.5679 Remote Similarity NPD8250 Phase 2
0.5678 Remote Similarity NPD4080 Discontinued
0.5676 Remote Similarity NPD2824 Phase 2
0.5674 Remote Similarity NPD7935 Phase 2
0.5672 Remote Similarity NPD5920 Clinical (unspecified phase)
0.5668 Remote Similarity NPD1430 Approved
0.5668 Remote Similarity NPD1431 Approved
0.5665 Remote Similarity NPD2993 Clinical (unspecified phase)
0.5663 Remote Similarity NPD3697 Discontinued
0.5662 Remote Similarity NPD2879 Approved
0.5662 Remote Similarity NPD3497 Clinical (unspecified phase)
0.5662 Remote Similarity NPD2881 Approved
0.5658 Remote Similarity NPD1623 Approved
0.5657 Remote Similarity NPD5461 Discontinued
0.5656 Remote Similarity NPD5458 Discontinued
0.5654 Remote Similarity NPD6970 Phase 2
0.565 Remote Similarity NPD6545 Clinical (unspecified phase)
0.5648 Remote Similarity NPD7842 Phase 2
0.5645 Remote Similarity NPD8049 Phase 2
0.5643 Remote Similarity NPD5821 Approved
0.5643 Remote Similarity NPD6473 Phase 1
0.564 Remote Similarity NPD3501 Phase 2
0.5639 Remote Similarity NPD2412 Clinical (unspecified phase)
0.5634 Remote Similarity NPD6626 Approved
0.5633 Remote Similarity NPD6501 Approved
0.5633 Remote Similarity NPD6500 Approved
0.5631 Remote Similarity NPD3839 Phase 2
0.5631 Remote Similarity NPD3840 Phase 2
0.5625 Remote Similarity NPD8408 Discontinued
0.5622 Remote Similarity NPD705 Clinical (unspecified phase)
0.5619 Remote Similarity NPD7557 Clinical (unspecified phase)
0.5619 Remote Similarity NPD5679 Clinical (unspecified phase)
0.5614 Remote Similarity NPD6218 Discontinued
0.5614 Remote Similarity NPD8326 Phase 3
0.5614 Remote Similarity NPD8327 Clinical (unspecified phase)
0.5614 Remote Similarity NPD8325 Phase 3
0.5613 Remote Similarity NPD7273 Clinical (unspecified phase)
0.5613 Remote Similarity NPD8288 Phase 2
0.5613 Remote Similarity NPD8287 Phase 1
0.5612 Remote Similarity NPD1303 Phase 1
0.5611 Remote Similarity NPD1915 Phase 1
0.5606 Remote Similarity NPD639 Discontinued
0.5603 Remote Similarity NPD4070 Clinical (unspecified phase)
0.5602 Remote Similarity NPD7061 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10254683
ChEMBL   CHEMBL459914
ZINC  

Physicochemical Properties

Molecular Weight:  482.28
ALogP:  2.0255
MLogP:  3.77
XLogP:  4.26
# Rotatable Bonds:  14
Polar Surface Area:  82.81
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  35

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs