Natural Product: NPC476608

Natural Product ID:  NPC476608
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H33BrO2
Standard InCHIKey:  NGKGLSFRRMQQBA-WYQFXLTLSA-N
Standard InCHI:  InChI=1S/C20H33BrO2/c1-7-19(5,23)12-10-16-15(4)8-9-18(21)20(16,6)13-11-17(22)14(2)3/h7,14,16,18,23H,1,4,8-13H2,2-3,5-6H3/t16-,18+,19?,20+/m1/s1
Canonical SMILES:  C=CC(CC[C@@H]1C(=C)CC[C@@H]([C@@]1(C)CCC(=O)C(C)C)Br)(O)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
NPO18989 Aplysia depilans Species Aplysiidae Eukaryota Skyros Island (GPS coordinates 38°87' N, 24°57' E), in the North Sporades complex of the Aegean Sea, Greece 2011-AUG PMID[25814031]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 100000 nM 25814031
NPT65 Cell Line HepG2 Homo sapiens IC50 > 100000 nM 25814031
NPT1718 Cell Line A431 Homo sapiens IC50 > 100000 nM 25814031
NPT83 Cell Line MCF7 Homo sapiens IC50 > 100000 nM 25814031
NPT165 Cell Line HeLa Homo sapiens IC50 = 71400 nM 25814031

  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 NPC476608 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
0.875 High Similarity NPC476604
0.84 Intermediate Similarity NPC476609
0.8267 Intermediate Similarity NPC475077
0.8182 Intermediate Similarity NPC476605
0.8077 Intermediate Similarity NPC476606
0.8077 Intermediate Similarity NPC476607
0.8052 Intermediate Similarity NPC46610
0.8052 Intermediate Similarity NPC18819
0.7875 Intermediate Similarity NPC471409
0.7875 Intermediate Similarity NPC275494
0.7778 Intermediate Similarity NPC476603
0.7778 Intermediate Similarity NPC476610
0.7701 Intermediate Similarity NPC329643
0.7654 Intermediate Similarity NPC179028
0.76 Intermediate Similarity NPC103734
0.75 Intermediate Similarity NPC263161
0.7471 Intermediate Similarity NPC109900
0.7442 Intermediate Similarity NPC33663
0.7439 Intermediate Similarity NPC297996
0.7375 Intermediate Similarity NPC162164
0.7317 Intermediate Similarity NPC257666
0.7317 Intermediate Similarity NPC266193
0.7297 Intermediate Similarity NPC41160
0.7273 Intermediate Similarity NPC278895
0.7262 Intermediate Similarity NPC306095
0.7229 Intermediate Similarity NPC269543
0.7229 Intermediate Similarity NPC247783
0.7215 Intermediate Similarity NPC163020
0.7195 Intermediate Similarity NPC263582
0.7179 Intermediate Similarity NPC290445
0.7179 Intermediate Similarity NPC36616
0.716 Intermediate Similarity NPC38426
0.7143 Intermediate Similarity NPC476406
0.7143 Intermediate Similarity NPC215843
0.7126 Intermediate Similarity NPC476412
0.7108 Intermediate Similarity NPC74995
0.7108 Intermediate Similarity NPC97377
0.7093 Intermediate Similarity NPC145143
0.7073 Intermediate Similarity NPC39362
0.7073 Intermediate Similarity NPC476844
0.7059 Intermediate Similarity NPC476809
0.7059 Intermediate Similarity NPC113024
0.7045 Intermediate Similarity NPC269638
0.7037 Intermediate Similarity NPC177826
0.7037 Intermediate Similarity NPC247586
0.7024 Intermediate Similarity NPC239098
0.7024 Intermediate Similarity NPC62336
0.7024 Intermediate Similarity NPC321514
0.7 Intermediate Similarity NPC91369
0.7 Intermediate Similarity NPC235586
0.6988 Remote Similarity NPC20466
0.6988 Remote Similarity NPC472305
0.6988 Remote Similarity NPC104806
0.6977 Remote Similarity NPC311891
0.6977 Remote Similarity NPC103754
0.6977 Remote Similarity NPC474484
0.6977 Remote Similarity NPC473217
0.6951 Remote Similarity NPC161923
0.6951 Remote Similarity NPC3753
0.6951 Remote Similarity NPC283908
0.6951 Remote Similarity NPC255168
0.6951 Remote Similarity NPC206875
0.6951 Remote Similarity NPC237591
0.6951 Remote Similarity NPC103958
0.6951 Remote Similarity NPC183503
0.6941 Remote Similarity NPC308038
0.6941 Remote Similarity NPC152061
0.6941 Remote Similarity NPC192999
0.6941 Remote Similarity NPC476438
0.6941 Remote Similarity NPC477371
0.6941 Remote Similarity NPC231431
0.6941 Remote Similarity NPC129501
0.6933 Remote Similarity NPC40206
0.6923 Remote Similarity NPC2983
0.6923 Remote Similarity NPC279434
0.6923 Remote Similarity NPC262043
0.6914 Remote Similarity NPC84790
0.6914 Remote Similarity NPC72343
0.6914 Remote Similarity NPC160817
0.6905 Remote Similarity NPC325946
0.6905 Remote Similarity NPC165711
0.6905 Remote Similarity NPC34110
0.6905 Remote Similarity NPC61952
0.6905 Remote Similarity NPC469867
0.6905 Remote Similarity NPC66105
0.6905 Remote Similarity NPC472746
0.6897 Remote Similarity NPC477858
0.6897 Remote Similarity NPC471159
0.6897 Remote Similarity NPC476984
0.6897 Remote Similarity NPC475395
0.6897 Remote Similarity NPC123880
0.6889 Remote Similarity NPC136948
0.6889 Remote Similarity NPC128644
0.6889 Remote Similarity NPC476409
0.6875 Remote Similarity NPC9942
0.6875 Remote Similarity NPC469914
0.6867 Remote Similarity NPC279666
0.6867 Remote Similarity NPC476795
0.6867 Remote Similarity NPC192540
0.686 Remote Similarity NPC104120
0.686 Remote Similarity NPC2482
0.686 Remote Similarity NPC157895
0.686 Remote Similarity NPC37038
0.686 Remote Similarity NPC148685
0.686 Remote Similarity NPC172013
0.6854 Remote Similarity NPC474083
0.6854 Remote Similarity NPC274724
0.6854 Remote Similarity NPC471224
0.6854 Remote Similarity NPC471344
0.6849 Remote Similarity NPC39068
0.6835 Remote Similarity NPC469868
0.6829 Remote Similarity NPC472813
0.6829 Remote Similarity NPC36310
0.6824 Remote Similarity NPC198240
0.6824 Remote Similarity NPC470905
0.6824 Remote Similarity NPC321690
0.6824 Remote Similarity NPC475994
0.6824 Remote Similarity NPC476986
0.6818 Remote Similarity NPC472740
0.6818 Remote Similarity NPC477373
0.6818 Remote Similarity NPC105173
0.6813 Remote Similarity NPC131453
0.6813 Remote Similarity NPC188896
0.679 Remote Similarity NPC18543
0.6786 Remote Similarity NPC1973
0.6786 Remote Similarity NPC180886
0.6786 Remote Similarity NPC69143
0.6786 Remote Similarity NPC198473
0.6786 Remote Similarity NPC7629
0.6786 Remote Similarity NPC151622
0.6786 Remote Similarity NPC167873
0.6782 Remote Similarity NPC274050
0.6782 Remote Similarity NPC38350
0.6782 Remote Similarity NPC471898
0.6782 Remote Similarity NPC164210
0.6782 Remote Similarity NPC225515
0.6782 Remote Similarity NPC278459
0.6782 Remote Similarity NPC472684
0.6782 Remote Similarity NPC44963
0.6782 Remote Similarity NPC14151
0.6782 Remote Similarity NPC327002
0.6782 Remote Similarity NPC20096
0.6782 Remote Similarity NPC263272
0.6782 Remote Similarity NPC226068
0.6782 Remote Similarity NPC162632
0.6782 Remote Similarity NPC477372
0.6782 Remote Similarity NPC201912
0.6782 Remote Similarity NPC147066
0.6782 Remote Similarity NPC48673
0.6782 Remote Similarity NPC3915
0.6782 Remote Similarity NPC267691
0.6782 Remote Similarity NPC142244
0.6778 Remote Similarity NPC469994
0.6778 Remote Similarity NPC476104
0.6778 Remote Similarity NPC472974
0.6778 Remote Similarity NPC194417
0.6778 Remote Similarity NPC470955
0.6778 Remote Similarity NPC472869
0.6774 Remote Similarity NPC475806
0.6774 Remote Similarity NPC204341
0.6747 Remote Similarity NPC251970
0.6747 Remote Similarity NPC476046
0.6747 Remote Similarity NPC241854
0.6744 Remote Similarity NPC192744
0.6744 Remote Similarity NPC170394
0.6744 Remote Similarity NPC7232
0.6744 Remote Similarity NPC263951
0.6744 Remote Similarity NPC474113
0.6744 Remote Similarity NPC201459
0.6742 Remote Similarity NPC251170
0.6742 Remote Similarity NPC165064
0.6739 Remote Similarity NPC118011
0.6739 Remote Similarity NPC472973
0.6739 Remote Similarity NPC36668
0.6712 Remote Similarity NPC200258
0.6709 Remote Similarity NPC197089
0.6706 Remote Similarity NPC149249
0.6706 Remote Similarity NPC471035
0.6706 Remote Similarity NPC197659
0.6706 Remote Similarity NPC106078
0.6706 Remote Similarity NPC107039
0.6706 Remote Similarity NPC212661
0.6706 Remote Similarity NPC471897
0.6706 Remote Similarity NPC471899
0.6706 Remote Similarity NPC266124
0.6706 Remote Similarity NPC91665
0.6705 Remote Similarity NPC20262
0.6705 Remote Similarity NPC46881
0.6705 Remote Similarity NPC260956
0.6705 Remote Similarity NPC251779
0.6705 Remote Similarity NPC48362
0.6705 Remote Similarity NPC302661
0.6705 Remote Similarity NPC310989
0.6705 Remote Similarity NPC193347
0.6705 Remote Similarity NPC69101
0.6705 Remote Similarity NPC256750
0.6705 Remote Similarity NPC133391
0.6705 Remote Similarity NPC212083
0.6705 Remote Similarity NPC93590
0.6705 Remote Similarity NPC238991

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476608 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
0.6966 Remote Similarity NPD4623 Approved
0.6966 Remote Similarity NPD4519 Discontinued
0.6709 Remote Similarity NPD7331 Phase 2
0.6705 Remote Similarity NPD4223 Phase 3
0.6705 Remote Similarity NPD4221 Approved
0.6667 Remote Similarity NPD5329 Approved
0.6667 Remote Similarity NPD4695 Discontinued
0.6629 Remote Similarity NPD4788 Approved
0.6593 Remote Similarity NPD5690 Phase 2
0.6582 Remote Similarity NPD7341 Phase 2
0.6556 Remote Similarity NPD4786 Approved
0.6556 Remote Similarity NPD4197 Approved
0.6517 Remote Similarity NPD3667 Approved
0.6437 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6413 Remote Similarity NPD4690 Approved
0.6413 Remote Similarity NPD4138 Approved
0.6413 Remote Similarity NPD4693 Phase 3
0.6413 Remote Similarity NPD4689 Approved
0.6413 Remote Similarity NPD5280 Approved
0.6413 Remote Similarity NPD5205 Approved
0.6413 Remote Similarity NPD4688 Approved
0.6413 Remote Similarity NPD4694 Approved
0.6374 Remote Similarity NPD3133 Approved
0.6374 Remote Similarity NPD3665 Phase 1
0.6374 Remote Similarity NPD3666 Approved
0.6277 Remote Similarity NPD4518 Approved
0.625 Remote Similarity NPD6079 Approved
0.625 Remote Similarity NPD3617 Approved
0.625 Remote Similarity NPD3671 Phase 1
0.625 Remote Similarity NPD5281 Approved
0.625 Remote Similarity NPD5284 Approved
0.6237 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6237 Remote Similarity NPD3618 Phase 1
0.6237 Remote Similarity NPD5279 Phase 3
0.6222 Remote Similarity NPD4692 Approved
0.6222 Remote Similarity NPD4139 Approved
0.6211 Remote Similarity NPD4753 Phase 2
0.6211 Remote Similarity NPD5328 Approved
0.618 Remote Similarity NPD4195 Approved
0.6146 Remote Similarity NPD4096 Approved
0.6145 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6145 Remote Similarity NPD5360 Phase 3
0.6129 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6082 Remote Similarity NPD7515 Phase 2
0.6064 Remote Similarity NPD6098 Approved
0.6061 Remote Similarity NPD4629 Approved
0.6061 Remote Similarity NPD5210 Approved
0.6042 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6022 Remote Similarity NPD3668 Phase 3
0.602 Remote Similarity NPD4202 Approved
0.602 Remote Similarity NPD6399 Phase 3
0.6019 Remote Similarity NPD5211 Phase 2
0.6 Remote Similarity NPD3573 Approved
0.5978 Remote Similarity NPD4269 Approved
0.5978 Remote Similarity NPD4270 Approved
0.5977 Remote Similarity NPD6926 Approved
0.5977 Remote Similarity NPD4784 Approved
0.5977 Remote Similarity NPD6924 Approved
0.5977 Remote Similarity NPD4785 Approved
0.5976 Remote Similarity NPD3171 Clinical (unspecified phase)
0.596 Remote Similarity NPD7748 Approved
0.5941 Remote Similarity NPD6084 Phase 2
0.5941 Remote Similarity NPD6083 Phase 2
0.5934 Remote Similarity NPD6931 Approved
0.5934 Remote Similarity NPD6930 Phase 2
0.593 Remote Similarity NPD4243 Approved
0.5918 Remote Similarity NPD6411 Approved
0.5914 Remote Similarity NPD5362 Discontinued
0.5909 Remote Similarity NPD8039 Approved
0.5905 Remote Similarity NPD5141 Approved
0.5904 Remote Similarity NPD4224 Phase 2
0.59 Remote Similarity NPD5695 Phase 3
0.5895 Remote Similarity NPD6684 Approved
0.5895 Remote Similarity NPD7334 Approved
0.5895 Remote Similarity NPD5330 Approved
0.5895 Remote Similarity NPD6409 Approved
0.5895 Remote Similarity NPD7146 Approved
0.5895 Remote Similarity NPD7521 Approved
0.5889 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4137 Phase 3
0.5876 Remote Similarity NPD6904 Approved
0.5876 Remote Similarity NPD6080 Approved
0.5876 Remote Similarity NPD6673 Approved
0.587 Remote Similarity NPD5369 Approved
0.5859 Remote Similarity NPD5778 Approved
0.5859 Remote Similarity NPD5133 Approved
0.5859 Remote Similarity NPD5779 Approved
0.5843 Remote Similarity NPD6933 Approved
0.5842 Remote Similarity NPD5222 Approved
0.5842 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5842 Remote Similarity NPD5221 Approved
0.5825 Remote Similarity NPD5286 Approved
0.5825 Remote Similarity NPD4696 Approved
0.5825 Remote Similarity NPD5285 Approved
0.5824 Remote Similarity NPD6929 Approved
0.5816 Remote Similarity NPD5785 Approved
0.5816 Remote Similarity NPD5207 Approved
0.5814 Remote Similarity NPD4691 Approved
0.5814 Remote Similarity NPD4245 Approved
0.5814 Remote Similarity NPD4244 Approved
0.5814 Remote Similarity NPD4789 Approved
0.5814 Remote Similarity NPD4747 Approved
0.5806 Remote Similarity NPD4752 Clinical (unspecified phase)
0.58 Remote Similarity NPD5282 Discontinued
0.5795 Remote Similarity NPD4687 Approved
0.5795 Remote Similarity NPD4058 Approved
0.5795 Remote Similarity NPD5733 Approved
0.5789 Remote Similarity NPD5363 Approved
0.5784 Remote Similarity NPD7902 Approved
0.5784 Remote Similarity NPD4755 Approved
0.5784 Remote Similarity NPD5173 Approved
0.5773 Remote Similarity NPD5208 Approved
0.5773 Remote Similarity NPD5737 Approved
0.5773 Remote Similarity NPD6672 Approved
0.5773 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5773 Remote Similarity NPD6903 Approved
0.5769 Remote Similarity NPD5223 Approved
0.5765 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5761 Remote Similarity NPD5368 Approved
0.5761 Remote Similarity NPD7514 Phase 3
0.5761 Remote Similarity NPD4820 Approved
0.5761 Remote Similarity NPD4822 Approved
0.5761 Remote Similarity NPD4819 Approved
0.5761 Remote Similarity NPD7332 Phase 2
0.5761 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5761 Remote Similarity NPD4252 Approved
0.5761 Remote Similarity NPD4821 Approved
0.5758 Remote Similarity NPD5693 Phase 1
0.5758 Remote Similarity NPD5694 Approved
0.5758 Remote Similarity NPD6050 Approved
0.5758 Remote Similarity NPD8035 Phase 2
0.5758 Remote Similarity NPD8034 Phase 2
0.5747 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5747 Remote Similarity NPD6081 Approved
0.5747 Remote Similarity NPD5276 Approved
0.5747 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5747 Remote Similarity NPD4758 Discontinued
0.5745 Remote Similarity NPD6695 Phase 3
0.5745 Remote Similarity NPD7154 Phase 3
0.573 Remote Similarity NPD8264 Approved
0.5729 Remote Similarity NPD5786 Approved
0.5728 Remote Similarity NPD5696 Approved
0.5714 Remote Similarity NPD3196 Approved
0.5714 Remote Similarity NPD4633 Approved
0.5714 Remote Similarity NPD615 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5091 Approved
0.5714 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5225 Approved
0.5714 Remote Similarity NPD5224 Approved
0.5714 Remote Similarity NPD3195 Phase 2
0.5714 Remote Similarity NPD7632 Discontinued
0.5714 Remote Similarity NPD6101 Approved
0.5714 Remote Similarity NPD5226 Approved
0.5714 Remote Similarity NPD4266 Approved
0.5714 Remote Similarity NPD3194 Approved
0.5714 Remote Similarity NPD7145 Approved
0.5698 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5698 Remote Similarity NPD3698 Phase 2
0.5698 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5686 Remote Similarity NPD7614 Phase 1
0.5686 Remote Similarity NPD4697 Phase 3
0.5684 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5673 Remote Similarity NPD6404 Discontinued
0.5673 Remote Similarity NPD4700 Approved
0.5664 Remote Similarity NPD6274 Approved
0.566 Remote Similarity NPD5175 Approved
0.566 Remote Similarity NPD5174 Approved
0.5657 Remote Similarity NPD5692 Phase 3
0.5638 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5638 Remote Similarity NPD6435 Approved
0.5632 Remote Similarity NPD7144 Approved
0.5632 Remote Similarity NPD7143 Approved
0.5625 Remote Similarity NPD6893 Approved
0.5625 Remote Similarity NPD1694 Approved
0.5625 Remote Similarity NPD1696 Phase 3
0.5604 Remote Similarity NPD5776 Phase 2
0.5604 Remote Similarity NPD6932 Approved
0.5604 Remote Similarity NPD6925 Approved
0.56 Remote Similarity NPD7637 Suspended

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3576879
ZINC  

Physicochemical Properties

Molecular Weight:  384.17
ALogP:  2.7467
MLogP:  3.33
XLogP:  4.252
# Rotatable Bonds:  14
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  23

Download Data

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