Natural Product: NPC476603

Natural Product ID:  NPC476603
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H34BrClO2
Standard InCHIKey:  GFQPXXIINCHFHC-YREVAHRPSA-N
Standard InCHI:  InChI=1S/C20H34BrClO2/c1-7-19(5,24)12-10-15-14(2)8-9-16(21)20(15,6)13-11-17(23)18(3,4)22/h7,15-17,23-24H,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(Cl)(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 = 94100 nM 25814031
NPT65 Cell Line HepG2 Homo sapiens IC50 = 48700 nM 25814031
NPT1718 Cell Line A431 Homo sapiens IC50 > 100000 nM 25814031
NPT83 Cell Line MCF7 Homo sapiens IC50 = 71500 nM 25814031
NPT165 Cell Line HeLa Homo sapiens IC50 = 61000 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 NPC476603 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
0.9178 High Similarity NPC476609
0.8933 High Similarity NPC476605
0.8571 High Similarity NPC476607
0.8571 High Similarity NPC476606
0.8514 High Similarity NPC476604
0.8052 Intermediate Similarity NPC475077
0.7778 Intermediate Similarity NPC476608
0.7711 Intermediate Similarity NPC113024
0.7632 Intermediate Similarity NPC476406
0.7619 Intermediate Similarity NPC311891
0.759 Intermediate Similarity NPC83436
0.759 Intermediate Similarity NPC476610
0.759 Intermediate Similarity NPC31330
0.7564 Intermediate Similarity NPC9942
0.7439 Intermediate Similarity NPC30575
0.7416 Intermediate Similarity NPC188896
0.7416 Intermediate Similarity NPC131453
0.7303 Intermediate Similarity NPC174273
0.7241 Intermediate Similarity NPC273356
0.7241 Intermediate Similarity NPC97491
0.7108 Intermediate Similarity NPC474946
0.7108 Intermediate Similarity NPC35397
0.7105 Intermediate Similarity NPC41160
0.7079 Intermediate Similarity NPC313115
0.7059 Intermediate Similarity NPC274750
0.7059 Intermediate Similarity NPC215307
0.7037 Intermediate Similarity NPC34834
0.7024 Intermediate Similarity NPC265588
0.6957 Remote Similarity NPC239453
0.6957 Remote Similarity NPC224552
0.6923 Remote Similarity NPC225415
0.6875 Remote Similarity NPC156912
0.6875 Remote Similarity NPC69649
0.6875 Remote Similarity NPC68703
0.6835 Remote Similarity NPC258595
0.679 Remote Similarity NPC471238
0.679 Remote Similarity NPC276616
0.679 Remote Similarity NPC245795
0.6786 Remote Similarity NPC476366
0.6786 Remote Similarity NPC201048
0.6786 Remote Similarity NPC306727
0.6782 Remote Similarity NPC129501
0.6778 Remote Similarity NPC282598
0.6771 Remote Similarity NPC299714
0.6771 Remote Similarity NPC257510
0.675 Remote Similarity NPC279434
0.6747 Remote Similarity NPC167706
0.6747 Remote Similarity NPC471272
0.6747 Remote Similarity NPC242001
0.6744 Remote Similarity NPC91594
0.6744 Remote Similarity NPC470758
0.6744 Remote Similarity NPC470711
0.6742 Remote Similarity NPC215175
0.6709 Remote Similarity NPC68656
0.6709 Remote Similarity NPC101128
0.6709 Remote Similarity NPC219940
0.6709 Remote Similarity NPC309300
0.6707 Remote Similarity NPC471560
0.6707 Remote Similarity NPC210323
0.6706 Remote Similarity NPC32832
0.6705 Remote Similarity NPC164840
0.6705 Remote Similarity NPC241290
0.6705 Remote Similarity NPC209944
0.6667 Remote Similarity NPC471799
0.6667 Remote Similarity NPC68443
0.6667 Remote Similarity NPC114651
0.6667 Remote Similarity NPC130665
0.6667 Remote Similarity NPC83351
0.6667 Remote Similarity NPC167891
0.6667 Remote Similarity NPC39068
0.6667 Remote Similarity NPC472506
0.6667 Remote Similarity NPC475251
0.6633 Remote Similarity NPC92231
0.6633 Remote Similarity NPC34732
0.6629 Remote Similarity NPC249423
0.6629 Remote Similarity NPC264245
0.6628 Remote Similarity NPC470749
0.6628 Remote Similarity NPC253190
0.6628 Remote Similarity NPC63958
0.6627 Remote Similarity NPC145498
0.6627 Remote Similarity NPC283316
0.6588 Remote Similarity NPC329090
0.6588 Remote Similarity NPC476736
0.6588 Remote Similarity NPC243342
0.6588 Remote Similarity NPC91858
0.6588 Remote Similarity NPC477138
0.6588 Remote Similarity NPC471797
0.6588 Remote Similarity NPC27395
0.6585 Remote Similarity NPC2648
0.6585 Remote Similarity NPC301725
0.6585 Remote Similarity NPC96484
0.6585 Remote Similarity NPC208999
0.6559 Remote Similarity NPC109900
0.6556 Remote Similarity NPC218616
0.6556 Remote Similarity NPC296701
0.6556 Remote Similarity NPC49964
0.6556 Remote Similarity NPC87489
0.6552 Remote Similarity NPC31037
0.6548 Remote Similarity NPC471268
0.6548 Remote Similarity NPC471271
0.6548 Remote Similarity NPC164045
0.6548 Remote Similarity NPC477792
0.6543 Remote Similarity NPC250977
0.6543 Remote Similarity NPC267027
0.6543 Remote Similarity NPC149680
0.6543 Remote Similarity NPC475897
0.6517 Remote Similarity NPC96362
0.6517 Remote Similarity NPC324772
0.6517 Remote Similarity NPC474592
0.6517 Remote Similarity NPC234193
0.6512 Remote Similarity NPC328104
0.6512 Remote Similarity NPC319090
0.6512 Remote Similarity NPC144075
0.6512 Remote Similarity NPC185536
0.6512 Remote Similarity NPC291503
0.6506 Remote Similarity NPC474248
0.65 Remote Similarity NPC144650
0.65 Remote Similarity NPC290367
0.65 Remote Similarity NPC300593
0.6489 Remote Similarity NPC76909
0.6477 Remote Similarity NPC269543
0.6477 Remote Similarity NPC474216
0.6477 Remote Similarity NPC301707
0.6477 Remote Similarity NPC247783
0.6477 Remote Similarity NPC472342
0.6477 Remote Similarity NPC472501
0.6477 Remote Similarity NPC11908
0.6477 Remote Similarity NPC476314
0.6471 Remote Similarity NPC476422
0.6471 Remote Similarity NPC83368
0.6471 Remote Similarity NPC182717
0.6471 Remote Similarity NPC474140
0.6471 Remote Similarity NPC329763
0.6463 Remote Similarity NPC74885
0.6463 Remote Similarity NPC269077
0.6463 Remote Similarity NPC101307
0.6463 Remote Similarity NPC197805
0.6463 Remote Similarity NPC117607
0.6463 Remote Similarity NPC185874
0.6463 Remote Similarity NPC139207
0.6463 Remote Similarity NPC88454
0.6463 Remote Similarity NPC253303
0.6463 Remote Similarity NPC308522
0.6444 Remote Similarity NPC476646
0.6444 Remote Similarity NPC320525
0.6444 Remote Similarity NPC47761
0.6437 Remote Similarity NPC310643
0.6437 Remote Similarity NPC315261
0.6437 Remote Similarity NPC38141
0.6437 Remote Similarity NPC61080
0.6437 Remote Similarity NPC1973
0.6437 Remote Similarity NPC167873
0.6437 Remote Similarity NPC247325
0.6437 Remote Similarity NPC244488
0.642 Remote Similarity NPC60837
0.642 Remote Similarity NPC300442
0.642 Remote Similarity NPC308844
0.642 Remote Similarity NPC11555
0.642 Remote Similarity NPC64123
0.642 Remote Similarity NPC282619
0.642 Remote Similarity NPC19569
0.642 Remote Similarity NPC172613
0.642 Remote Similarity NPC208198
0.642 Remote Similarity NPC2728
0.6413 Remote Similarity NPC205845
0.6413 Remote Similarity NPC238485
0.6413 Remote Similarity NPC231310
0.641 Remote Similarity NPC475931
0.641 Remote Similarity NPC122239
0.6404 Remote Similarity NPC233295
0.6404 Remote Similarity NPC476438
0.6404 Remote Similarity NPC143182
0.6404 Remote Similarity NPC47982
0.6404 Remote Similarity NPC109546
0.6404 Remote Similarity NPC28862
0.6404 Remote Similarity NPC209430
0.6404 Remote Similarity NPC192999
0.6404 Remote Similarity NPC81306
0.6404 Remote Similarity NPC84694
0.6404 Remote Similarity NPC30986
0.6395 Remote Similarity NPC78527
0.6395 Remote Similarity NPC475793
0.6395 Remote Similarity NPC18819
0.6395 Remote Similarity NPC237510
0.6395 Remote Similarity NPC46610
0.6395 Remote Similarity NPC71152
0.6395 Remote Similarity NPC469593
0.6395 Remote Similarity NPC469533
0.6395 Remote Similarity NPC469534
0.6386 Remote Similarity NPC244790
0.6386 Remote Similarity NPC266578
0.6374 Remote Similarity NPC50964
0.6374 Remote Similarity NPC155521
0.6364 Remote Similarity NPC260301
0.6364 Remote Similarity NPC318495
0.6364 Remote Similarity NPC471798
0.6364 Remote Similarity NPC212241
0.6364 Remote Similarity NPC198968
0.6364 Remote Similarity NPC119355
0.6364 Remote Similarity NPC138502

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476603 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
0.6588 Remote Similarity NPD6924 Approved
0.6588 Remote Similarity NPD6926 Approved
0.6517 Remote Similarity NPD6931 Approved
0.6517 Remote Similarity NPD6930 Phase 2
0.6477 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6437 Remote Similarity NPD6933 Approved
0.6404 Remote Similarity NPD6929 Approved
0.6333 Remote Similarity NPD7332 Phase 2
0.6333 Remote Similarity NPD7514 Phase 3
0.6322 Remote Similarity NPD8264 Approved
0.6304 Remote Similarity NPD6695 Phase 3
0.6292 Remote Similarity NPD7145 Approved
0.6237 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6235 Remote Similarity NPD7143 Approved
0.6235 Remote Similarity NPD7144 Approved
0.618 Remote Similarity NPD5776 Phase 2
0.618 Remote Similarity NPD6925 Approved
0.618 Remote Similarity NPD6932 Approved
0.617 Remote Similarity NPD6893 Approved
0.6163 Remote Similarity NPD7150 Approved
0.6163 Remote Similarity NPD7151 Approved
0.6163 Remote Similarity NPD7152 Approved
0.6154 Remote Similarity NPD7509 Discontinued
0.6154 Remote Similarity NPD7525 Registered
0.6136 Remote Similarity NPD6942 Approved
0.6136 Remote Similarity NPD7339 Approved
0.6118 Remote Similarity NPD6922 Approved
0.6118 Remote Similarity NPD6923 Approved
0.6087 Remote Similarity NPD6898 Phase 1
0.6087 Remote Similarity NPD6902 Approved
0.6067 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6049 Remote Similarity NPD368 Approved
0.6044 Remote Similarity NPD7645 Phase 2
0.6042 Remote Similarity NPD7524 Approved
0.6042 Remote Similarity NPD7750 Discontinued
0.5876 Remote Similarity NPD4751 Clinical (unspecified phase)
0.587 Remote Similarity NPD6683 Phase 2
0.5843 Remote Similarity NPD4784 Approved
0.5843 Remote Similarity NPD4785 Approved
0.58 Remote Similarity NPD7087 Discontinued
0.5795 Remote Similarity NPD4243 Approved
0.573 Remote Similarity NPD4732 Discontinued
0.5729 Remote Similarity NPD4786 Approved
0.5696 Remote Similarity NPD342 Phase 1
0.5684 Remote Similarity NPD3667 Approved
0.5625 Remote Similarity NPD4219 Approved
0.5625 Remote Similarity NPD4788 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3577684
ZINC  

Physicochemical Properties

Molecular Weight:  420.14
ALogP:  2.7811
MLogP:  3.22
XLogP:  5.044
# Rotatable Bonds:  16
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  24

Download Data

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