Natural Product: NPC476606

Natural Product ID:  NPC476606
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H37BrO3
Standard InCHIKey:  LOLLYCOUYMZRJI-UUIXGBLFSA-N
Standard InCHI:  InChI=1S/C21H37BrO3/c1-8-20(5,24)13-11-16-15(2)9-10-17(22)21(16,6)14-12-18(25-7)19(3,4)23/h8,16-18,23-24H,1-2,9-14H2,3-7H3/t16-,17+,18?,20?,21+/m1/s1
Canonical SMILES:  COC(C(O)(C)C)CC[C@]1(C)[C@@H](Br)CCC(=C)[C@H]1CCC(C=C)(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 NPC476606 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
0.9577 High Similarity NPC476605
0.9296 High Similarity NPC476609
0.9178 High Similarity NPC476607
0.8873 High Similarity NPC476604
0.8571 High Similarity NPC476603
0.8378 Intermediate Similarity NPC475077
0.8077 Intermediate Similarity NPC476608
0.7875 Intermediate Similarity NPC476610
0.7778 Intermediate Similarity NPC113024
0.7765 Intermediate Similarity NPC174273
0.7703 Intermediate Similarity NPC476406
0.7683 Intermediate Similarity NPC311891
0.7632 Intermediate Similarity NPC9942
0.7529 Intermediate Similarity NPC313115
0.7471 Intermediate Similarity NPC131453
0.7471 Intermediate Similarity NPC188896
0.7439 Intermediate Similarity NPC233295
0.7397 Intermediate Similarity NPC41160
0.7386 Intermediate Similarity NPC224552
0.7386 Intermediate Similarity NPC239453
0.7349 Intermediate Similarity NPC474592
0.7283 Intermediate Similarity NPC156912
0.7229 Intermediate Similarity NPC72755
0.7229 Intermediate Similarity NPC476367
0.7174 Intermediate Similarity NPC257510
0.7174 Intermediate Similarity NPC299714
0.716 Intermediate Similarity NPC35397
0.716 Intermediate Similarity NPC474946
0.7108 Intermediate Similarity NPC215307
0.7108 Intermediate Similarity NPC83351
0.7108 Intermediate Similarity NPC167891
0.7108 Intermediate Similarity NPC274750
0.7093 Intermediate Similarity NPC49208
0.7089 Intermediate Similarity NPC34834
0.7073 Intermediate Similarity NPC265588
0.7073 Intermediate Similarity NPC470766
0.7073 Intermediate Similarity NPC329626
0.7024 Intermediate Similarity NPC129501
0.7021 Intermediate Similarity NPC92231
0.7021 Intermediate Similarity NPC34732
0.7013 Intermediate Similarity NPC267027
0.7013 Intermediate Similarity NPC250977
0.7013 Intermediate Similarity NPC279434
0.7 Intermediate Similarity NPC471271
0.7 Intermediate Similarity NPC471268
0.6977 Remote Similarity NPC471408
0.6974 Remote Similarity NPC225415
0.6951 Remote Similarity NPC12696
0.6944 Remote Similarity NPC39068
0.6923 Remote Similarity NPC69649
0.6923 Remote Similarity NPC68703
0.6905 Remote Similarity NPC137587
0.6897 Remote Similarity NPC23748
0.6897 Remote Similarity NPC477978
0.6883 Remote Similarity NPC258595
0.6867 Remote Similarity NPC315261
0.686 Remote Similarity NPC5361
0.6835 Remote Similarity NPC471238
0.6835 Remote Similarity NPC245795
0.6835 Remote Similarity NPC244790
0.6835 Remote Similarity NPC276616
0.6829 Remote Similarity NPC201048
0.6829 Remote Similarity NPC71152
0.6829 Remote Similarity NPC104644
0.6829 Remote Similarity NPC476366
0.6829 Remote Similarity NPC306727
0.6824 Remote Similarity NPC192999
0.6824 Remote Similarity NPC476438
0.6818 Remote Similarity NPC15534
0.6813 Remote Similarity NPC115607
0.679 Remote Similarity NPC471272
0.679 Remote Similarity NPC242001
0.679 Remote Similarity NPC167706
0.6786 Remote Similarity NPC91594
0.6786 Remote Similarity NPC40049
0.6786 Remote Similarity NPC470711
0.6786 Remote Similarity NPC470758
0.6778 Remote Similarity NPC476948
0.6753 Remote Similarity NPC101128
0.6753 Remote Similarity NPC309300
0.6753 Remote Similarity NPC68656
0.6753 Remote Similarity NPC219940
0.675 Remote Similarity NPC210323
0.675 Remote Similarity NPC473893
0.675 Remote Similarity NPC471560
0.6747 Remote Similarity NPC66566
0.6747 Remote Similarity NPC32832
0.6747 Remote Similarity NPC36479
0.6747 Remote Similarity NPC477923
0.6744 Remote Similarity NPC209944
0.6744 Remote Similarity NPC241290
0.6744 Remote Similarity NPC15714
0.6744 Remote Similarity NPC164840
0.6711 Remote Similarity NPC475251
0.6709 Remote Similarity NPC117607
0.6709 Remote Similarity NPC101307
0.6709 Remote Similarity NPC161612
0.6709 Remote Similarity NPC33583
0.6709 Remote Similarity NPC88454
0.6709 Remote Similarity NPC114651
0.6707 Remote Similarity NPC329763
0.6707 Remote Similarity NPC68443
0.6707 Remote Similarity NPC471799
0.6707 Remote Similarity NPC130665
0.6707 Remote Similarity NPC472506
0.6706 Remote Similarity NPC476314
0.6705 Remote Similarity NPC320548
0.6705 Remote Similarity NPC474634
0.6667 Remote Similarity NPC293223
0.6667 Remote Similarity NPC470749
0.6667 Remote Similarity NPC283316
0.6667 Remote Similarity NPC264245
0.6667 Remote Similarity NPC253190
0.6667 Remote Similarity NPC91573
0.6667 Remote Similarity NPC70927
0.6667 Remote Similarity NPC145498
0.6667 Remote Similarity NPC30575
0.6667 Remote Similarity NPC63958
0.6667 Remote Similarity NPC61080
0.6667 Remote Similarity NPC274079
0.6667 Remote Similarity NPC249423
0.6667 Remote Similarity NPC189745
0.6667 Remote Similarity NPC477925
0.6667 Remote Similarity NPC64123
0.663 Remote Similarity NPC97103
0.6629 Remote Similarity NPC83702
0.6628 Remote Similarity NPC83436
0.6628 Remote Similarity NPC31330
0.6628 Remote Similarity NPC328714
0.6627 Remote Similarity NPC18819
0.6627 Remote Similarity NPC243342
0.6627 Remote Similarity NPC91858
0.6627 Remote Similarity NPC329090
0.6627 Remote Similarity NPC471797
0.6627 Remote Similarity NPC477138
0.6627 Remote Similarity NPC27395
0.6627 Remote Similarity NPC476736
0.6627 Remote Similarity NPC46610
0.6625 Remote Similarity NPC208999
0.6625 Remote Similarity NPC96484
0.6625 Remote Similarity NPC2648
0.6593 Remote Similarity NPC109900
0.6593 Remote Similarity NPC245004
0.6591 Remote Similarity NPC218616
0.6591 Remote Similarity NPC155521
0.6591 Remote Similarity NPC296701
0.6591 Remote Similarity NPC49964
0.6591 Remote Similarity NPC87489
0.6588 Remote Similarity NPC130136
0.6588 Remote Similarity NPC477924
0.6588 Remote Similarity NPC31037
0.6588 Remote Similarity NPC476703
0.6588 Remote Similarity NPC169994
0.6585 Remote Similarity NPC164045
0.6585 Remote Similarity NPC477792
0.6582 Remote Similarity NPC475897
0.6582 Remote Similarity NPC149680
0.6571 Remote Similarity NPC131623
0.6556 Remote Similarity NPC290731
0.6556 Remote Similarity NPC274448
0.6556 Remote Similarity NPC164424
0.6556 Remote Similarity NPC470175
0.6552 Remote Similarity NPC13554
0.6552 Remote Similarity NPC234193
0.6552 Remote Similarity NPC233332
0.6552 Remote Similarity NPC471266
0.6552 Remote Similarity NPC96362
0.6552 Remote Similarity NPC287749
0.6552 Remote Similarity NPC324772
0.6552 Remote Similarity NPC95124
0.6548 Remote Similarity NPC328104
0.6548 Remote Similarity NPC185536
0.6548 Remote Similarity NPC291503
0.6548 Remote Similarity NPC144075
0.6548 Remote Similarity NPC133580
0.6548 Remote Similarity NPC319090
0.6543 Remote Similarity NPC474248
0.6543 Remote Similarity NPC304690
0.6543 Remote Similarity NPC74722
0.6538 Remote Similarity NPC290367
0.6538 Remote Similarity NPC300593
0.6538 Remote Similarity NPC144650
0.6522 Remote Similarity NPC133588
0.6517 Remote Similarity NPC317458
0.6517 Remote Similarity NPC475789
0.6512 Remote Similarity NPC474216
0.6512 Remote Similarity NPC477089
0.6512 Remote Similarity NPC247783
0.6512 Remote Similarity NPC269543
0.6512 Remote Similarity NPC11908
0.6512 Remote Similarity NPC301707
0.6512 Remote Similarity NPC472342
0.6512 Remote Similarity NPC472501
0.6506 Remote Similarity NPC182717
0.6506 Remote Similarity NPC476709
0.6506 Remote Similarity NPC95165
0.6506 Remote Similarity NPC476422
0.6506 Remote Similarity NPC474140
0.65 Remote Similarity NPC74885
0.65 Remote Similarity NPC308522

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476606 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
0.6867 Remote Similarity NPD6933 Approved
0.6778 Remote Similarity NPD7524 Approved
0.6627 Remote Similarity NPD6924 Approved
0.6627 Remote Similarity NPD6926 Approved
0.6552 Remote Similarity NPD6931 Approved
0.6552 Remote Similarity NPD6930 Phase 2
0.6517 Remote Similarity NPD6695 Phase 3
0.6512 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6444 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6437 Remote Similarity NPD6929 Approved
0.6364 Remote Similarity NPD7514 Phase 3
0.6364 Remote Similarity NPD7332 Phase 2
0.6353 Remote Similarity NPD8264 Approved
0.6322 Remote Similarity NPD7145 Approved
0.6265 Remote Similarity NPD7144 Approved
0.6265 Remote Similarity NPD7143 Approved
0.625 Remote Similarity NPD7645 Phase 2
0.6237 Remote Similarity NPD7750 Discontinued
0.6207 Remote Similarity NPD5776 Phase 2
0.6207 Remote Similarity NPD6925 Approved
0.6207 Remote Similarity NPD6932 Approved
0.6196 Remote Similarity NPD6893 Approved
0.619 Remote Similarity NPD7150 Approved
0.619 Remote Similarity NPD7151 Approved
0.619 Remote Similarity NPD7152 Approved
0.618 Remote Similarity NPD7509 Discontinued
0.618 Remote Similarity NPD7525 Registered
0.6163 Remote Similarity NPD7339 Approved
0.6163 Remote Similarity NPD6942 Approved
0.6145 Remote Similarity NPD6923 Approved
0.6145 Remote Similarity NPD6922 Approved
0.6111 Remote Similarity NPD6898 Phase 1
0.6111 Remote Similarity NPD6902 Approved
0.6092 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6076 Remote Similarity NPD368 Approved
0.6047 Remote Similarity NPD4784 Approved
0.6047 Remote Similarity NPD4785 Approved
0.6 Remote Similarity NPD4243 Approved
0.5979 Remote Similarity NPD7087 Discontinued
0.5949 Remote Similarity NPD1145 Discontinued
0.5895 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5889 Remote Similarity NPD6683 Phase 2
0.5825 Remote Similarity NPD5344 Discontinued
0.5784 Remote Similarity NPD4225 Approved
0.5747 Remote Similarity NPD4732 Discontinued
0.5745 Remote Similarity NPD4786 Approved
0.5714 Remote Similarity NPD4195 Approved
0.5714 Remote Similarity NPD342 Phase 1
0.5699 Remote Similarity NPD3667 Approved
0.5657 Remote Similarity NPD7637 Suspended
0.5641 Remote Similarity NPD4219 Approved
0.5638 Remote Similarity NPD4788 Approved
0.5625 Remote Similarity NPD4623 Approved
0.5625 Remote Similarity NPD4519 Discontinued
0.5619 Remote Similarity NPD7632 Discontinued
0.5618 Remote Similarity NPD4190 Phase 3
0.5618 Remote Similarity NPD5275 Approved
0.5604 Remote Similarity NPD5784 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3577687
ZINC  

Physicochemical Properties

Molecular Weight:  416.19
ALogP:  1.985
MLogP:  3.33
XLogP:  4.274
# Rotatable Bonds:  17
Polar Surface Area:  49.69
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  25

Download Data

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