Natural Product: NPC61080

Natural Product ID:  NPC61080
Common Name:   9,15-Dibromo-1,3(15)-Chamigra-Diene-11-Ol
IUPAC Name:   (3R,5S,6S,9E)-3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol
Synonyms:  
Molecular Formula:   C15H22Br2O
Standard InCHIKey:  AAUMBOCDCYMWBT-OVYJPMDHSA-N
Standard InCHI:  InChI=1S/C15H22Br2O/c1-13(2)8-12(17)9-14(3,18)15(13)6-4-11(10-16)5-7-15/h4,6,10,12,18H,5,7-9H2,1-3H3/b11-10-/t12-,14+,15-/m1/s1
Canonical SMILES:  Br/C=C/1CC[C@]2(C=C1)C(C)(C)C[C@H](C[C@]2(C)O)Br
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
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota Tenerife PMID[10924166]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1233 Organism Mycotypha microspora Mycotypha microspora IZ = 1 mm 15921425
NPT1232 Organism Eurotium repens Eurotium repens IZ = 2 mm 15921425
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 3 mm 11975483
NPT133 Cell Line ZR-75-1 Homo sapiens IC50 > 25 ug/ml PubChem BioAssay data set
NPT91 Cell Line KB Homo sapiens IC50 > 25 ug/ml 23441911
NPT2 Others Unspecified IC50 = 17 ug/ml 23376010
NPT1230 Organism Bacillus megaterium Bacillus megaterium IZ = 1 mm 12880316
NPT1034 Cell Line Lu1 Homo sapiens IC50 > 25 ug/ml DrugMatrix in vitro pharmacology data
NPT83 Cell Line MCF7 Homo sapiens IC50 < 1 ug/ml DrugMatrix in vitro pharmacology data
NPT65 Cell Line HepG2 Homo sapiens IC50 < 1 ug/ml DrugMatrix in vitro pharmacology data
NPT165 Cell Line HeLa Homo sapiens IC50 = 4.5 ug/ml 11277769
NPT176 Organism Artemia salina Artemia salina Activity = 100 % 19674906

  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 NPC61080 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
0.8442 Intermediate Similarity NPC215307
0.8442 Intermediate Similarity NPC274750
0.8333 Intermediate Similarity NPC129501
0.7901 Intermediate Similarity NPC311891
0.7875 Intermediate Similarity NPC476610
0.7821 Intermediate Similarity NPC474946
0.7821 Intermediate Similarity NPC35397
0.7778 Intermediate Similarity NPC113024
0.7674 Intermediate Similarity NPC188896
0.7662 Intermediate Similarity NPC475077
0.7632 Intermediate Similarity NPC476431
0.7586 Intermediate Similarity NPC224552
0.7586 Intermediate Similarity NPC239453
0.7558 Intermediate Similarity NPC174273
0.7471 Intermediate Similarity NPC131453
0.7403 Intermediate Similarity NPC476604
0.7397 Intermediate Similarity NPC194208
0.7397 Intermediate Similarity NPC79576
0.7397 Intermediate Similarity NPC282694
0.7386 Intermediate Similarity NPC329643
0.7363 Intermediate Similarity NPC257510
0.7363 Intermediate Similarity NPC299714
0.7297 Intermediate Similarity NPC81615
0.7237 Intermediate Similarity NPC279434
0.7229 Intermediate Similarity NPC31330
0.7105 Intermediate Similarity NPC64123
0.7097 Intermediate Similarity NPC156912
0.7089 Intermediate Similarity NPC145498
0.7089 Intermediate Similarity NPC92801
0.7073 Intermediate Similarity NPC30575
0.7073 Intermediate Similarity NPC265588
0.7067 Intermediate Similarity NPC174956
0.7051 Intermediate Similarity NPC94192
0.7037 Intermediate Similarity NPC243342
0.7037 Intermediate Similarity NPC477138
0.7027 Intermediate Similarity NPC135648
0.7021 Intermediate Similarity NPC34732
0.7021 Intermediate Similarity NPC92231
0.7013 Intermediate Similarity NPC149680
0.7 Intermediate Similarity NPC164022
0.7 Intermediate Similarity NPC242001
0.6986 Remote Similarity NPC474769
0.6986 Remote Similarity NPC189290
0.6966 Remote Similarity NPC109900
0.6951 Remote Similarity NPC291503
0.6944 Remote Similarity NPC179024
0.6944 Remote Similarity NPC39068
0.6932 Remote Similarity NPC313115
0.6914 Remote Similarity NPC68443
0.6914 Remote Similarity NPC476609
0.6914 Remote Similarity NPC182717
0.6875 Remote Similarity NPC475728
0.6867 Remote Similarity NPC106432
0.6835 Remote Similarity NPC216460
0.6835 Remote Similarity NPC208999
0.6835 Remote Similarity NPC32055
0.6829 Remote Similarity NPC22134
0.6829 Remote Similarity NPC91858
0.6806 Remote Similarity NPC218525
0.679 Remote Similarity NPC242992
0.679 Remote Similarity NPC167706
0.679 Remote Similarity NPC110799
0.6786 Remote Similarity NPC91594
0.6786 Remote Similarity NPC471798
0.6753 Remote Similarity NPC225415
0.6747 Remote Similarity NPC66566
0.6747 Remote Similarity NPC476605
0.6747 Remote Similarity NPC471468
0.6747 Remote Similarity NPC477923
0.6744 Remote Similarity NPC15714
0.6742 Remote Similarity NPC33663
0.6712 Remote Similarity NPC264779
0.6711 Remote Similarity NPC469728
0.6711 Remote Similarity NPC41160
0.6709 Remote Similarity NPC197805
0.6707 Remote Similarity NPC471799
0.6707 Remote Similarity NPC220939
0.6707 Remote Similarity NPC265485
0.6706 Remote Similarity NPC186191
0.6706 Remote Similarity NPC76931
0.6706 Remote Similarity NPC318136
0.6706 Remote Similarity NPC18603
0.6706 Remote Similarity NPC307965
0.6706 Remote Similarity NPC205455
0.6705 Remote Similarity NPC82538
0.6705 Remote Similarity NPC237795
0.6667 Remote Similarity NPC476606
0.6667 Remote Similarity NPC250621
0.6667 Remote Similarity NPC476607
0.6629 Remote Similarity NPC238485
0.6629 Remote Similarity NPC474493
0.6629 Remote Similarity NPC231310
0.6628 Remote Similarity NPC291379
0.6628 Remote Similarity NPC83436
0.6627 Remote Similarity NPC27395
0.6627 Remote Similarity NPC201048
0.6627 Remote Similarity NPC476366
0.6627 Remote Similarity NPC471797
0.6627 Remote Similarity NPC329090
0.6627 Remote Similarity NPC100334
0.6625 Remote Similarity NPC96484
0.66 Remote Similarity NPC133921
0.6591 Remote Similarity NPC201852
0.6588 Remote Similarity NPC476608
0.6588 Remote Similarity NPC477924
0.6588 Remote Similarity NPC283619
0.6585 Remote Similarity NPC477792
0.6585 Remote Similarity NPC471272
0.6585 Remote Similarity NPC23954
0.6582 Remote Similarity NPC222366
0.6582 Remote Similarity NPC202017
0.6582 Remote Similarity NPC286669
0.6582 Remote Similarity NPC476039
0.6552 Remote Similarity NPC96362
0.6552 Remote Similarity NPC287749
0.6548 Remote Similarity NPC328104
0.6548 Remote Similarity NPC69383
0.6548 Remote Similarity NPC32832
0.6548 Remote Similarity NPC319090
0.6548 Remote Similarity NPC171148
0.6548 Remote Similarity NPC313179
0.6543 Remote Similarity NPC474248
0.6543 Remote Similarity NPC473893
0.6538 Remote Similarity NPC101128
0.6538 Remote Similarity NPC290367
0.6538 Remote Similarity NPC144650
0.6517 Remote Similarity NPC273356
0.6517 Remote Similarity NPC97491
0.6517 Remote Similarity NPC470384
0.6512 Remote Similarity NPC474989
0.6512 Remote Similarity NPC72507
0.6512 Remote Similarity NPC275910
0.6512 Remote Similarity NPC470396
0.6512 Remote Similarity NPC99168
0.6512 Remote Similarity NPC22955
0.6506 Remote Similarity NPC130665
0.65 Remote Similarity NPC45782
0.65 Remote Similarity NPC171225
0.6477 Remote Similarity NPC249423
0.6477 Remote Similarity NPC225515
0.6477 Remote Similarity NPC142163
0.6477 Remote Similarity NPC476646
0.6477 Remote Similarity NPC6707
0.6471 Remote Similarity NPC315261
0.6471 Remote Similarity NPC46160
0.6471 Remote Similarity NPC106364
0.6471 Remote Similarity NPC265328
0.6471 Remote Similarity NPC113733
0.6471 Remote Similarity NPC470362
0.6471 Remote Similarity NPC470749
0.6471 Remote Similarity NPC30590
0.6471 Remote Similarity NPC129165
0.6471 Remote Similarity NPC300324
0.6471 Remote Similarity NPC202642
0.6471 Remote Similarity NPC27765
0.6471 Remote Similarity NPC122418
0.6471 Remote Similarity NPC134330
0.6471 Remote Similarity NPC290598
0.6471 Remote Similarity NPC274079
0.6471 Remote Similarity NPC189883
0.6471 Remote Similarity NPC240604
0.6471 Remote Similarity NPC477925
0.6471 Remote Similarity NPC253190
0.6471 Remote Similarity NPC120098
0.6463 Remote Similarity NPC9161
0.6463 Remote Similarity NPC49422
0.6463 Remote Similarity NPC34834
0.6456 Remote Similarity NPC11555
0.6456 Remote Similarity NPC258595
0.6456 Remote Similarity NPC163678
0.6456 Remote Similarity NPC172613
0.6456 Remote Similarity NPC60837
0.6456 Remote Similarity NPC2728
0.6456 Remote Similarity NPC282619
0.6456 Remote Similarity NPC208198
0.6437 Remote Similarity NPC100906
0.6437 Remote Similarity NPC53744
0.6437 Remote Similarity NPC476603
0.6429 Remote Similarity NPC78527
0.6429 Remote Similarity NPC237591
0.6429 Remote Similarity NPC3753
0.642 Remote Similarity NPC471238
0.6404 Remote Similarity NPC92226
0.6404 Remote Similarity NPC202389
0.6404 Remote Similarity NPC87489
0.6404 Remote Similarity NPC49964
0.6395 Remote Similarity NPC472805
0.6395 Remote Similarity NPC155986
0.6395 Remote Similarity NPC130136
0.6395 Remote Similarity NPC90979
0.6395 Remote Similarity NPC157996
0.6395 Remote Similarity NPC198968
0.6395 Remote Similarity NPC470758
0.6395 Remote Similarity NPC470711
0.6395 Remote Similarity NPC214570
0.6395 Remote Similarity NPC132542
0.6395 Remote Similarity NPC34177
0.6395 Remote Similarity NPC101475
0.6395 Remote Similarity NPC40394
0.6395 Remote Similarity NPC257666

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC61080 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
0.6829 Remote Similarity NPD4785 Approved
0.6829 Remote Similarity NPD4784 Approved
0.6627 Remote Similarity NPD6924 Approved
0.6627 Remote Similarity NPD6926 Approved
0.6585 Remote Similarity NPD4243 Approved
0.6548 Remote Similarity NPD8264 Approved
0.6471 Remote Similarity NPD6933 Approved
0.6463 Remote Similarity NPD7143 Approved
0.6463 Remote Similarity NPD7144 Approved
0.6386 Remote Similarity NPD7151 Approved
0.6386 Remote Similarity NPD7152 Approved
0.6386 Remote Similarity NPD7150 Approved
0.6364 Remote Similarity NPD7509 Discontinued
0.6353 Remote Similarity NPD7339 Approved
0.6353 Remote Similarity NPD6942 Approved
0.6353 Remote Similarity NPD5275 Approved
0.6353 Remote Similarity NPD4190 Phase 3
0.6341 Remote Similarity NPD6922 Approved
0.6341 Remote Similarity NPD6923 Approved
0.6279 Remote Similarity NPD3701 Clinical (unspecified phase)
0.625 Remote Similarity NPD4195 Approved
0.625 Remote Similarity NPD7645 Phase 2
0.6207 Remote Similarity NPD6932 Approved
0.618 Remote Similarity NPD6931 Approved
0.618 Remote Similarity NPD7525 Registered
0.618 Remote Similarity NPD6930 Phase 2
0.6136 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6067 Remote Similarity NPD6929 Approved
0.6 Remote Similarity NPD7332 Phase 2
0.6 Remote Similarity NPD7514 Phase 3
0.6 Remote Similarity NPD4695 Discontinued
0.5978 Remote Similarity NPD6695 Phase 3
0.5957 Remote Similarity NPD4694 Approved
0.5957 Remote Similarity NPD5280 Approved
0.5955 Remote Similarity NPD7145 Approved
0.5914 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5889 Remote Similarity NPD6683 Phase 2
0.587 Remote Similarity NPD3667 Approved
0.587 Remote Similarity NPD4221 Approved
0.587 Remote Similarity NPD4223 Phase 3
0.5851 Remote Similarity NPD6893 Approved
0.5844 Remote Similarity NPD4219 Approved
0.5843 Remote Similarity NPD5776 Phase 2
0.5843 Remote Similarity NPD6925 Approved
0.5833 Remote Similarity NPD4518 Approved
0.5824 Remote Similarity NPD4748 Discontinued
0.5816 Remote Similarity NPD5281 Approved
0.5816 Remote Similarity NPD5284 Approved
0.5789 Remote Similarity NPD5279 Phase 3
0.5789 Remote Similarity NPD4623 Approved
0.5789 Remote Similarity NPD4519 Discontinued
0.5789 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5789 Remote Similarity NPD3618 Phase 1
0.5789 Remote Similarity NPD5690 Phase 2
0.5761 Remote Similarity NPD6898 Phase 1
0.5761 Remote Similarity NPD6902 Approved
0.5745 Remote Similarity NPD4197 Approved
0.5745 Remote Similarity NPD4786 Approved
0.5729 Remote Similarity NPD7750 Discontinued
0.5729 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5729 Remote Similarity NPD7524 Approved
0.5714 Remote Similarity NPD4001 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4096 Approved
0.5684 Remote Similarity NPD5329 Approved
0.5684 Remote Similarity NPD1696 Phase 3
0.5679 Remote Similarity NPD368 Approved
0.5657 Remote Similarity NPD6411 Approved
0.5657 Remote Similarity NPD6079 Approved
0.5652 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5625 Remote Similarity NPD4688 Approved
0.5625 Remote Similarity NPD4138 Approved
0.5625 Remote Similarity NPD4690 Approved
0.5625 Remote Similarity NPD4689 Approved
0.5625 Remote Similarity NPD4693 Phase 3
0.5625 Remote Similarity NPD5205 Approved
0.5612 Remote Similarity NPD5328 Approved
0.5612 Remote Similarity NPD7285 Clinical (unspecified phase)
0.56 Remote Similarity NPD4202 Approved

Structure

External Identifiers

PubChem CID   21606564
ChEMBL   CHEMBL525170
ZINC  

Physicochemical Properties

Molecular Weight:  376.00
ALogP:  2.6384
MLogP:  2.78
XLogP:  4.647
# Rotatable Bonds:  6
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  18

Download Data

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Similar NPs/Drugs