Natural Product: NPC476605

Natural Product ID:  NPC476605
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H35BrO3
Standard InCHIKey:  MCXOWUJCEYTICG-YREVAHRPSA-N
Standard InCHI:  InChI=1S/C20H35BrO3/c1-7-19(5,24)12-10-15-14(2)8-9-16(21)20(15,6)13-11-17(22)18(3,4)23/h7,15-17,22-24H,1-2,8-13H2,3-6H3/t15-,16+,17?,19?,20+/m1/s1
Canonical SMILES:  C=CC(CC[C@@H]1C(=C)CC[C@@H]([C@@]1(C)CCC(C(O)(C)C)O)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 > 100000 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 NPC476605 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
0.971 High Similarity NPC476609
0.9577 High Similarity NPC476606
0.9041 High Similarity NPC476607
0.9 High Similarity NPC476604
0.8933 High Similarity NPC476603
0.8493 Intermediate Similarity NPC475077
0.8182 Intermediate Similarity NPC476608
0.8101 Intermediate Similarity NPC113024
0.8072 Intermediate Similarity NPC174273
0.8056 Intermediate Similarity NPC476406
0.8 Intermediate Similarity NPC311891
0.7975 Intermediate Similarity NPC476610
0.7973 Intermediate Similarity NPC9942
0.7831 Intermediate Similarity NPC313115
0.7765 Intermediate Similarity NPC131453
0.7765 Intermediate Similarity NPC188896
0.7674 Intermediate Similarity NPC239453
0.7674 Intermediate Similarity NPC224552
0.7556 Intermediate Similarity NPC156912
0.75 Intermediate Similarity NPC41160
0.7468 Intermediate Similarity NPC474946
0.7468 Intermediate Similarity NPC35397
0.7444 Intermediate Similarity NPC257510
0.7444 Intermediate Similarity NPC299714
0.7407 Intermediate Similarity NPC215307
0.7407 Intermediate Similarity NPC83351
0.7407 Intermediate Similarity NPC167891
0.7407 Intermediate Similarity NPC274750
0.7403 Intermediate Similarity NPC34834
0.7375 Intermediate Similarity NPC265588
0.7333 Intermediate Similarity NPC267027
0.7333 Intermediate Similarity NPC250977
0.7308 Intermediate Similarity NPC471268
0.7308 Intermediate Similarity NPC471271
0.7297 Intermediate Similarity NPC225415
0.7283 Intermediate Similarity NPC92231
0.7283 Intermediate Similarity NPC34732
0.7237 Intermediate Similarity NPC69649
0.7237 Intermediate Similarity NPC68703
0.7229 Intermediate Similarity NPC474592
0.72 Intermediate Similarity NPC258595
0.716 Intermediate Similarity NPC315261
0.7143 Intermediate Similarity NPC276616
0.7143 Intermediate Similarity NPC244790
0.7143 Intermediate Similarity NPC471238
0.7143 Intermediate Similarity NPC245795
0.7125 Intermediate Similarity NPC201048
0.7125 Intermediate Similarity NPC306727
0.7125 Intermediate Similarity NPC476366
0.7108 Intermediate Similarity NPC233295
0.7108 Intermediate Similarity NPC129501
0.7105 Intermediate Similarity NPC279434
0.7089 Intermediate Similarity NPC471272
0.7089 Intermediate Similarity NPC242001
0.7089 Intermediate Similarity NPC167706
0.7073 Intermediate Similarity NPC470711
0.7073 Intermediate Similarity NPC91594
0.7073 Intermediate Similarity NPC470758
0.7067 Intermediate Similarity NPC101128
0.7067 Intermediate Similarity NPC219940
0.7067 Intermediate Similarity NPC309300
0.7067 Intermediate Similarity NPC68656
0.7051 Intermediate Similarity NPC471560
0.7051 Intermediate Similarity NPC473893
0.7051 Intermediate Similarity NPC210323
0.7042 Intermediate Similarity NPC39068
0.7037 Intermediate Similarity NPC66566
0.7037 Intermediate Similarity NPC477923
0.7037 Intermediate Similarity NPC32832
0.7027 Intermediate Similarity NPC475251
0.7024 Intermediate Similarity NPC164840
0.7024 Intermediate Similarity NPC241290
0.7024 Intermediate Similarity NPC209944
0.7013 Intermediate Similarity NPC114651
0.7 Intermediate Similarity NPC130665
0.7 Intermediate Similarity NPC68443
0.7 Intermediate Similarity NPC472506
0.7 Intermediate Similarity NPC471799
0.6977 Remote Similarity NPC474634
0.6977 Remote Similarity NPC320548
0.6977 Remote Similarity NPC23748
0.6962 Remote Similarity NPC145498
0.6962 Remote Similarity NPC189745
0.6962 Remote Similarity NPC283316
0.6951 Remote Similarity NPC91573
0.6951 Remote Similarity NPC63958
0.6951 Remote Similarity NPC329626
0.6951 Remote Similarity NPC477925
0.6951 Remote Similarity NPC274079
0.6951 Remote Similarity NPC470749
0.6951 Remote Similarity NPC253190
0.6941 Remote Similarity NPC249423
0.6941 Remote Similarity NPC264245
0.6923 Remote Similarity NPC2648
0.6923 Remote Similarity NPC208999
0.6923 Remote Similarity NPC96484
0.6914 Remote Similarity NPC243342
0.6914 Remote Similarity NPC329090
0.6914 Remote Similarity NPC476736
0.6914 Remote Similarity NPC477138
0.6914 Remote Similarity NPC471797
0.6914 Remote Similarity NPC27395
0.6914 Remote Similarity NPC91858
0.6905 Remote Similarity NPC72755
0.6905 Remote Similarity NPC476367
0.6905 Remote Similarity NPC31330
0.6905 Remote Similarity NPC328714
0.6905 Remote Similarity NPC83436
0.6883 Remote Similarity NPC475897
0.6883 Remote Similarity NPC149680
0.6875 Remote Similarity NPC477792
0.6875 Remote Similarity NPC164045
0.6867 Remote Similarity NPC477924
0.6867 Remote Similarity NPC130136
0.6867 Remote Similarity NPC31037
0.686 Remote Similarity NPC49964
0.686 Remote Similarity NPC218616
0.686 Remote Similarity NPC296701
0.686 Remote Similarity NPC87489
0.686 Remote Similarity NPC471408
0.6854 Remote Similarity NPC109900
0.6842 Remote Similarity NPC144650
0.6842 Remote Similarity NPC300593
0.6842 Remote Similarity NPC290367
0.6835 Remote Similarity NPC474248
0.6829 Remote Similarity NPC328104
0.6829 Remote Similarity NPC144075
0.6829 Remote Similarity NPC291503
0.6829 Remote Similarity NPC319090
0.6829 Remote Similarity NPC185536
0.6824 Remote Similarity NPC324772
0.6824 Remote Similarity NPC234193
0.6824 Remote Similarity NPC287749
0.6824 Remote Similarity NPC95124
0.6824 Remote Similarity NPC13554
0.6824 Remote Similarity NPC471266
0.6824 Remote Similarity NPC96362
0.6795 Remote Similarity NPC308522
0.6795 Remote Similarity NPC269077
0.6795 Remote Similarity NPC88454
0.6795 Remote Similarity NPC253303
0.6795 Remote Similarity NPC74885
0.6795 Remote Similarity NPC139207
0.6795 Remote Similarity NPC197805
0.6795 Remote Similarity NPC101307
0.6795 Remote Similarity NPC117607
0.6795 Remote Similarity NPC185874
0.679 Remote Similarity NPC474140
0.679 Remote Similarity NPC95165
0.679 Remote Similarity NPC182717
0.679 Remote Similarity NPC476422
0.679 Remote Similarity NPC329763
0.6786 Remote Similarity NPC247783
0.6786 Remote Similarity NPC11908
0.6786 Remote Similarity NPC472501
0.6786 Remote Similarity NPC137587
0.6786 Remote Similarity NPC269543
0.6786 Remote Similarity NPC474216
0.6786 Remote Similarity NPC476314
0.6786 Remote Similarity NPC472342
0.6786 Remote Similarity NPC301707
0.6782 Remote Similarity NPC477978
0.6782 Remote Similarity NPC317458
0.6782 Remote Similarity NPC49208
0.6778 Remote Similarity NPC133588
0.6757 Remote Similarity NPC122239
0.6757 Remote Similarity NPC475931
0.6753 Remote Similarity NPC60837
0.6753 Remote Similarity NPC2728
0.6753 Remote Similarity NPC19569
0.6753 Remote Similarity NPC172613
0.6753 Remote Similarity NPC300442
0.6753 Remote Similarity NPC64123
0.6753 Remote Similarity NPC208198
0.6753 Remote Similarity NPC282619
0.6753 Remote Similarity NPC11555
0.6753 Remote Similarity NPC471200
0.6753 Remote Similarity NPC308844
0.6747 Remote Similarity NPC30575
0.6747 Remote Similarity NPC167873
0.6747 Remote Similarity NPC61080
0.6747 Remote Similarity NPC244488
0.6747 Remote Similarity NPC470766
0.6747 Remote Similarity NPC310643
0.6747 Remote Similarity NPC38141
0.6747 Remote Similarity NPC247325
0.6747 Remote Similarity NPC1973
0.6744 Remote Similarity NPC5361
0.6744 Remote Similarity NPC471270
0.6744 Remote Similarity NPC47761
0.6744 Remote Similarity NPC476646
0.6744 Remote Similarity NPC320525
0.6742 Remote Similarity NPC175145
0.6742 Remote Similarity NPC475069
0.6709 Remote Similarity NPC266578
0.6707 Remote Similarity NPC469533
0.6707 Remote Similarity NPC18819
0.6707 Remote Similarity NPC71152
0.6707 Remote Similarity NPC469534
0.6707 Remote Similarity NPC78527

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476605 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
0.716 Intermediate Similarity NPD6933 Approved
0.6914 Remote Similarity NPD6924 Approved
0.6914 Remote Similarity NPD6926 Approved
0.6824 Remote Similarity NPD6931 Approved
0.6824 Remote Similarity NPD6930 Phase 2
0.6786 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6706 Remote Similarity NPD6929 Approved
0.6667 Remote Similarity NPD7524 Approved
0.6628 Remote Similarity NPD7332 Phase 2
0.6628 Remote Similarity NPD7514 Phase 3
0.6627 Remote Similarity NPD8264 Approved
0.6591 Remote Similarity NPD6695 Phase 3
0.6588 Remote Similarity NPD7145 Approved
0.6543 Remote Similarity NPD7143 Approved
0.6543 Remote Similarity NPD7144 Approved
0.6517 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6471 Remote Similarity NPD5776 Phase 2
0.6471 Remote Similarity NPD6925 Approved
0.6471 Remote Similarity NPD6932 Approved
0.6463 Remote Similarity NPD7151 Approved
0.6463 Remote Similarity NPD7150 Approved
0.6463 Remote Similarity NPD7152 Approved
0.6444 Remote Similarity NPD6893 Approved
0.6437 Remote Similarity NPD7525 Registered
0.6437 Remote Similarity NPD7509 Discontinued
0.6429 Remote Similarity NPD6942 Approved
0.6429 Remote Similarity NPD7339 Approved
0.642 Remote Similarity NPD6923 Approved
0.642 Remote Similarity NPD6922 Approved
0.6364 Remote Similarity NPD6898 Phase 1
0.6364 Remote Similarity NPD6902 Approved
0.6364 Remote Similarity NPD368 Approved
0.6353 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6322 Remote Similarity NPD7645 Phase 2
0.6304 Remote Similarity NPD7750 Discontinued
0.6136 Remote Similarity NPD6683 Phase 2
0.6129 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6118 Remote Similarity NPD4784 Approved
0.6118 Remote Similarity NPD4785 Approved
0.6071 Remote Similarity NPD4243 Approved
0.6042 Remote Similarity NPD7087 Discontinued
0.6 Remote Similarity NPD342 Phase 1
0.6 Remote Similarity NPD4732 Discontinued
0.5978 Remote Similarity NPD4786 Approved
0.5934 Remote Similarity NPD3667 Approved
0.5921 Remote Similarity NPD4219 Approved
0.587 Remote Similarity NPD4788 Approved
0.5843 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5833 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5806 Remote Similarity NPD3665 Phase 1
0.5806 Remote Similarity NPD3666 Approved
0.5806 Remote Similarity NPD3133 Approved
0.5778 Remote Similarity NPD4195 Approved
0.5773 Remote Similarity NPD7136 Phase 2
0.5745 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5728 Remote Similarity NPD5344 Discontinued
0.5714 Remote Similarity NPD4748 Discontinued
0.5714 Remote Similarity NPD4819 Approved
0.5714 Remote Similarity NPD4822 Approved
0.5714 Remote Similarity NPD4820 Approved
0.5714 Remote Similarity NPD4821 Approved
0.5714 Remote Similarity NPD6079 Approved
0.5714 Remote Similarity NPD7637 Suspended
0.5686 Remote Similarity NPD4225 Approved
0.5684 Remote Similarity NPD4623 Approved
0.5684 Remote Similarity NPD5279 Phase 3
0.5684 Remote Similarity NPD4519 Discontinued
0.5684 Remote Similarity NPD3618 Phase 1
0.5682 Remote Similarity NPD4190 Phase 3
0.5682 Remote Similarity NPD5275 Approved
0.5673 Remote Similarity NPD7632 Discontinued
0.567 Remote Similarity NPD5328 Approved
0.5667 Remote Similarity NPD3671 Phase 1
0.5625 Remote Similarity NPD1145 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3577686
ZINC  

Physicochemical Properties

Molecular Weight:  402.18
ALogP:  1.5765
MLogP:  3.22
XLogP:  3.755
# Rotatable Bonds:  16
Polar Surface Area:  60.69
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  24

Download Data

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