Natural Product: NPC471540

Natural Product ID:  NPC471540
Common Name:   3,4,5,6-Tetrabromo-Phthalic Acid Mono-((2R,4R,6R)-11-Oxo-2-Tridecyl-1,7-Dioxa-Dispiro[5.1.5.2]Pentadeca-9,12-Dien-4-Yl) Ester
IUPAC Name:   2,3,4,5-tetrabromo-6-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.5^{8}.2^{6}]pentadeca-9,12-dien-2-yl]oxycarbonyl]benzoic acid
Synonyms:  
Molecular Formula:   C34H42Br4O7
Standard InCHIKey:  LYZVRGOEGVAFTF-ZLEIESQFSA-N
Standard InCHI:  InChI=1S/C34H42Br4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-20-24(21-34(44-23)19-18-33(45-34)16-14-22(39)15-17-33)43-32(42)26-25(31(40)41)27(35)29(37)30(38)28(26)36/h14-17,23-24H,2-13,18-21H2,1H3,(H,40,41)/t23-,24-,34-/m1/s1
Canonical SMILES:  CCCCCCCCCCCCC[C@@H]1C[C@@H](OC(=O)c2c(Br)c(Br)c(c(c2C(=O)O)Br)Br)C[C@@]2(O1)CCC1(O2)C=CC(=O)C=C1
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
NPO17710 Amomum aculeatum Species Zingiberaceae Eukaryota PMID[18260638]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT858 Cell Line LNCaP Homo sapiens ED50 = 5.1 nM 17228858
NPT1034 Cell Line Lu1 Homo sapiens ED50 = 10.3 nM 17253846
NPT83 Cell Line MCF7 Homo sapiens ED50 = 4.7 nM 17067172

  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 NPC471540 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
0.8367 Intermediate Similarity NPC473359
0.716 Intermediate Similarity NPC473367
0.6943 Remote Similarity NPC27712
0.6937 Remote Similarity NPC473399
0.6937 Remote Similarity NPC473216
0.6886 Remote Similarity NPC97188
0.6882 Remote Similarity NPC37642
0.6871 Remote Similarity NPC475400
0.6842 Remote Similarity NPC51198
0.6839 Remote Similarity NPC246166
0.6829 Remote Similarity NPC77493
0.6824 Remote Similarity NPC153053
0.6824 Remote Similarity NPC307651
0.6818 Remote Similarity NPC223351
0.681 Remote Similarity NPC475195
0.6803 Remote Similarity NPC321852
0.677 Remote Similarity NPC38420
0.677 Remote Similarity NPC136608
0.6747 Remote Similarity NPC153214
0.6747 Remote Similarity NPC95449
0.6746 Remote Similarity NPC469498
0.6735 Remote Similarity NPC260818
0.673 Remote Similarity NPC147561
0.6727 Remote Similarity NPC16912
0.6726 Remote Similarity NPC477737
0.6725 Remote Similarity NPC35160
0.6725 Remote Similarity NPC235033
0.6725 Remote Similarity NPC73132
0.6725 Remote Similarity NPC52931
0.6725 Remote Similarity NPC162569
0.6725 Remote Similarity NPC471235
0.671 Remote Similarity NPC141970
0.671 Remote Similarity NPC140561
0.6709 Remote Similarity NPC148026
0.6706 Remote Similarity NPC469448
0.6689 Remote Similarity NPC82899
0.6689 Remote Similarity NPC270699
0.6687 Remote Similarity NPC472551
0.6687 Remote Similarity NPC472374
0.6687 Remote Similarity NPC469519
0.6687 Remote Similarity NPC472372
0.6687 Remote Similarity NPC472545
0.6686 Remote Similarity NPC208293
0.6686 Remote Similarity NPC471135
0.6667 Remote Similarity NPC17600
0.6667 Remote Similarity NPC183270
0.6667 Remote Similarity NPC162613
0.6667 Remote Similarity NPC472547
0.6667 Remote Similarity NPC28836
0.6667 Remote Similarity NPC21873
0.6667 Remote Similarity NPC171207
0.6667 Remote Similarity NPC97667
0.6667 Remote Similarity NPC469415
0.6667 Remote Similarity NPC228739
0.6667 Remote Similarity NPC469417
0.6667 Remote Similarity NPC251854
0.6667 Remote Similarity NPC100913
0.6667 Remote Similarity NPC87934
0.6667 Remote Similarity NPC477904
0.6667 Remote Similarity NPC301857
0.6667 Remote Similarity NPC93084
0.6667 Remote Similarity NPC90614
0.6667 Remote Similarity NPC275592
0.6648 Remote Similarity NPC29552
0.6647 Remote Similarity NPC91703
0.6647 Remote Similarity NPC469456
0.6647 Remote Similarity NPC257003
0.6647 Remote Similarity NPC11892
0.6647 Remote Similarity NPC471444
0.6646 Remote Similarity NPC233860
0.6646 Remote Similarity NPC472394
0.6646 Remote Similarity NPC114096
0.6646 Remote Similarity NPC233692
0.6646 Remote Similarity NPC169913
0.6646 Remote Similarity NPC39549
0.6629 Remote Similarity NPC471134
0.6628 Remote Similarity NPC472548
0.6628 Remote Similarity NPC116292
0.6628 Remote Similarity NPC267469
0.6628 Remote Similarity NPC179128
0.6628 Remote Similarity NPC87630
0.6627 Remote Similarity NPC118080
0.6627 Remote Similarity NPC170668
0.6627 Remote Similarity NPC291599
0.6627 Remote Similarity NPC87448
0.6627 Remote Similarity NPC41481
0.6627 Remote Similarity NPC474935
0.6627 Remote Similarity NPC295339
0.6627 Remote Similarity NPC472576
0.6627 Remote Similarity NPC27377
0.6627 Remote Similarity NPC242355
0.6627 Remote Similarity NPC266374
0.6627 Remote Similarity NPC224491
0.6627 Remote Similarity NPC469513
0.6627 Remote Similarity NPC97947
0.6626 Remote Similarity NPC477893
0.6626 Remote Similarity NPC200154
0.6624 Remote Similarity NPC295664
0.6623 Remote Similarity NPC149691
0.6622 Remote Similarity NPC305912
0.6622 Remote Similarity NPC1082
0.661 Remote Similarity NPC477188
0.661 Remote Similarity NPC477190
0.661 Remote Similarity NPC43304
0.6609 Remote Similarity NPC475638
0.6609 Remote Similarity NPC290683
0.6609 Remote Similarity NPC326235
0.6609 Remote Similarity NPC475548
0.6609 Remote Similarity NPC323001
0.6608 Remote Similarity NPC475561
0.6608 Remote Similarity NPC475417
0.6608 Remote Similarity NPC303429
0.6608 Remote Similarity NPC222102
0.6607 Remote Similarity NPC163719
0.6607 Remote Similarity NPC472573
0.6607 Remote Similarity NPC472570
0.6607 Remote Similarity NPC11685
0.6607 Remote Similarity NPC57628
0.6607 Remote Similarity NPC478250
0.6607 Remote Similarity NPC95810
0.6607 Remote Similarity NPC476974
0.6607 Remote Similarity NPC125106
0.6607 Remote Similarity NPC475122
0.6607 Remote Similarity NPC95265
0.6607 Remote Similarity NPC25768
0.6607 Remote Similarity NPC70716
0.6607 Remote Similarity NPC472569
0.6607 Remote Similarity NPC188865
0.6606 Remote Similarity NPC473301
0.6606 Remote Similarity NPC9905
0.6605 Remote Similarity NPC472248
0.6604 Remote Similarity NPC115797
0.6604 Remote Similarity NPC51448
0.66 Remote Similarity NPC237366
0.6599 Remote Similarity NPC17417
0.6599 Remote Similarity NPC83628
0.6599 Remote Similarity NPC10251
0.6599 Remote Similarity NPC265407
0.6599 Remote Similarity NPC85493
0.659 Remote Similarity NPC472658
0.659 Remote Similarity NPC472657
0.659 Remote Similarity NPC133430
0.659 Remote Similarity NPC469477
0.6587 Remote Similarity NPC472546
0.6587 Remote Similarity NPC34012
0.6587 Remote Similarity NPC192658
0.6585 Remote Similarity NPC202729
0.6584 Remote Similarity NPC475478
0.6582 Remote Similarity NPC275576
0.6573 Remote Similarity NPC66193
0.6573 Remote Similarity NPC322420
0.6571 Remote Similarity NPC477735
0.6571 Remote Similarity NPC318447
0.6571 Remote Similarity NPC322048
0.657 Remote Similarity NPC51602
0.6568 Remote Similarity NPC472568
0.6568 Remote Similarity NPC70403
0.6568 Remote Similarity NPC472556
0.6568 Remote Similarity NPC476973
0.6568 Remote Similarity NPC25043
0.6568 Remote Similarity NPC134131
0.6568 Remote Similarity NPC200471
0.6568 Remote Similarity NPC271451
0.6568 Remote Similarity NPC96903
0.6568 Remote Similarity NPC470159
0.6568 Remote Similarity NPC476473
0.6568 Remote Similarity NPC174982
0.6568 Remote Similarity NPC158663
0.6568 Remote Similarity NPC472572
0.6568 Remote Similarity NPC470157
0.6568 Remote Similarity NPC171525
0.6568 Remote Similarity NPC184817
0.6568 Remote Similarity NPC177940
0.6568 Remote Similarity NPC469349
0.6568 Remote Similarity NPC473088
0.6568 Remote Similarity NPC472571
0.6568 Remote Similarity NPC472575
0.6568 Remote Similarity NPC29704
0.6568 Remote Similarity NPC471104
0.6566 Remote Similarity NPC251294
0.6566 Remote Similarity NPC81137
0.6566 Remote Similarity NPC61590
0.6564 Remote Similarity NPC298547
0.6564 Remote Similarity NPC311492
0.6564 Remote Similarity NPC474608
0.6564 Remote Similarity NPC203486
0.6564 Remote Similarity NPC134937
0.6564 Remote Similarity NPC48929
0.6564 Remote Similarity NPC324898
0.6561 Remote Similarity NPC472704
0.6558 Remote Similarity NPC476096
0.6556 Remote Similarity NPC306740
0.6554 Remote Similarity NPC214067
0.6554 Remote Similarity NPC196246
0.6552 Remote Similarity NPC21410
0.6552 Remote Similarity NPC5115
0.6552 Remote Similarity NPC475093
0.6552 Remote Similarity NPC469422
0.6552 Remote Similarity NPC472549
0.6552 Remote Similarity NPC34066

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471540 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
0.6735 Remote Similarity NPD2181 Clinical (unspecified phase)
0.673 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6605 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6599 Remote Similarity NPD2182 Approved
0.6508 Remote Similarity NPD4287 Approved
0.6481 Remote Similarity NPD3764 Approved
0.6441 Remote Similarity NPD4288 Approved
0.6438 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6327 Remote Similarity NPD164 Approved
0.6279 Remote Similarity NPD7236 Approved
0.627 Remote Similarity NPD7799 Discontinued
0.625 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6203 Remote Similarity NPD5125 Phase 3
0.6203 Remote Similarity NPD5126 Approved
0.6167 Remote Similarity NPD2296 Approved
0.6159 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6144 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6126 Remote Similarity NPD8407 Phase 2
0.6121 Remote Similarity NPD7008 Discontinued
0.6108 Remote Similarity NPD4445 Approved
0.6102 Remote Similarity NPD7239 Suspended
0.6101 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6082 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6069 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6064 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6053 Remote Similarity NPD8368 Discontinued
0.6026 Remote Similarity NPD690 Clinical (unspecified phase)
0.6023 Remote Similarity NPD2532 Approved
0.6023 Remote Similarity NPD2534 Approved
0.6023 Remote Similarity NPD2533 Approved
0.6022 Remote Similarity NPD7819 Suspended
0.602 Remote Similarity NPD7879 Clinical (unspecified phase)
0.601 Remote Similarity NPD8055 Clinical (unspecified phase)
0.599 Remote Similarity NPD8312 Approved
0.599 Remote Similarity NPD8313 Approved
0.5979 Remote Similarity NPD8434 Phase 2
0.5977 Remote Similarity NPD3750 Approved
0.5975 Remote Similarity NPD9545 Approved
0.5933 Remote Similarity NPD6647 Phase 2
0.5932 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5924 Remote Similarity NPD5951 Approved
0.592 Remote Similarity NPD7421 Clinical (unspecified phase)
0.5897 Remote Similarity NPD8150 Discontinued
0.5896 Remote Similarity NPD2343 Clinical (unspecified phase)
0.5896 Remote Similarity NPD2346 Discontinued
0.5889 Remote Similarity NPD3226 Approved
0.5886 Remote Similarity NPD4628 Phase 3
0.5885 Remote Similarity NPD7685 Pre-registration
0.5875 Remote Similarity NPD7741 Discontinued
0.5858 Remote Similarity NPD7961 Discontinued
0.5839 Remote Similarity NPD1238 Approved
0.5838 Remote Similarity NPD8397 Clinical (unspecified phase)
0.5838 Remote Similarity NPD8360 Approved
0.5838 Remote Similarity NPD3749 Approved
0.5838 Remote Similarity NPD8361 Approved
0.5816 Remote Similarity NPD8424 Clinical (unspecified phase)
0.5806 Remote Similarity NPD2067 Discontinued
0.5802 Remote Similarity NPD7163 Clinical (unspecified phase)
0.5795 Remote Similarity NPD6398 Clinical (unspecified phase)
0.5792 Remote Similarity NPD37 Approved
0.5789 Remote Similarity NPD1237 Approved
0.5787 Remote Similarity NPD6143 Clinical (unspecified phase)
0.5784 Remote Similarity NPD4966 Approved
0.5784 Remote Similarity NPD7058 Phase 2
0.5784 Remote Similarity NPD4967 Phase 2
0.5784 Remote Similarity NPD7057 Phase 3
0.5784 Remote Similarity NPD4965 Approved
0.578 Remote Similarity NPD3748 Approved
0.5769 Remote Similarity NPD4141 Clinical (unspecified phase)
0.5767 Remote Similarity NPD7457 Clinical (unspecified phase)
0.5761 Remote Similarity NPD7096 Clinical (unspecified phase)
0.5758 Remote Similarity NPD8435 Approved
0.5753 Remote Similarity NPD7075 Discontinued
0.5753 Remote Similarity NPD4381 Clinical (unspecified phase)
0.5749 Remote Similarity NPD5740 Clinical (unspecified phase)
0.5749 Remote Similarity NPD6085 Phase 2
0.5739 Remote Similarity NPD2800 Approved
0.5738 Remote Similarity NPD7411 Suspended
0.5732 Remote Similarity NPD969 Suspended
0.5732 Remote Similarity NPD6287 Discontinued
0.5723 Remote Similarity NPD2567 Approved
0.5723 Remote Similarity NPD2569 Approved
0.5722 Remote Similarity NPD6234 Discontinued
0.5722 Remote Similarity NPD6559 Discontinued
0.5714 Remote Similarity NPD7699 Phase 2
0.5714 Remote Similarity NPD7458 Discontinued
0.5714 Remote Similarity NPD5808 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6004 Phase 3
0.5714 Remote Similarity NPD6006 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5711 Approved
0.5714 Remote Similarity NPD5710 Approved
0.5714 Remote Similarity NPD6003 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6005 Phase 3
0.5714 Remote Similarity NPD7266 Discontinued
0.5714 Remote Similarity NPD7700 Phase 2
0.5714 Remote Similarity NPD6002 Phase 3
0.5706 Remote Similarity NPD8166 Discontinued
0.5706 Remote Similarity NPD2575 Approved
0.5706 Remote Similarity NPD1699 Clinical (unspecified phase)
0.5706 Remote Similarity NPD2313 Discontinued
0.57 Remote Similarity NPD8319 Approved
0.57 Remote Similarity NPD8320 Phase 1
0.5699 Remote Similarity NPD7768 Phase 2
0.5698 Remote Similarity NPD230 Phase 1
0.5691 Remote Similarity NPD6980 Clinical (unspecified phase)
0.569 Remote Similarity NPD7033 Discontinued
0.5686 Remote Similarity NPD5909 Discontinued
0.5682 Remote Similarity NPD1549 Phase 2
0.5677 Remote Similarity NPD7228 Approved
0.5677 Remote Similarity NPD3751 Discontinued
0.5677 Remote Similarity NPD3818 Discontinued
0.5676 Remote Similarity NPD8455 Phase 2
0.5673 Remote Similarity NPD7713 Phase 3
0.5659 Remote Similarity NPD8486 Clinical (unspecified phase)
0.5655 Remote Similarity NPD2798 Approved
0.5652 Remote Similarity NPD9493 Approved
0.5652 Remote Similarity NPD7435 Discontinued
0.5649 Remote Similarity NPD5048 Discontinued
0.5648 Remote Similarity NPD7804 Clinical (unspecified phase)
0.5648 Remote Similarity NPD5844 Phase 1
0.5645 Remote Similarity NPD8443 Clinical (unspecified phase)
0.5644 Remote Similarity NPD6534 Approved
0.5644 Remote Similarity NPD6535 Approved
0.5638 Remote Similarity NPD5537 Clinical (unspecified phase)
0.5635 Remote Similarity NPD6273 Approved
0.5632 Remote Similarity NPD4978 Clinical (unspecified phase)
0.5632 Remote Similarity NPD7097 Phase 1
0.5629 Remote Similarity NPD2066 Phase 3
0.5625 Remote Similarity NPD1552 Clinical (unspecified phase)
0.5625 Remote Similarity NPD7473 Discontinued
0.5625 Remote Similarity NPD1550 Clinical (unspecified phase)
0.5625 Remote Similarity NPD2629 Approved
0.5622 Remote Similarity NPD3269 Clinical (unspecified phase)
0.5622 Remote Similarity NPD6801 Discontinued
0.5621 Remote Similarity NPD1929 Approved
0.5621 Remote Similarity NPD1930 Approved
0.5621 Remote Similarity NPD1931 Clinical (unspecified phase)
0.5615 Remote Similarity NPD4868 Clinical (unspecified phase)
0.5614 Remote Similarity NPD3268 Approved
0.5613 Remote Similarity NPD6685 Approved
0.5608 Remote Similarity NPD5122 Clinical (unspecified phase)
0.5607 Remote Similarity NPD5123 Clinical (unspecified phase)
0.5607 Remote Similarity NPD5124 Phase 1
0.5604 Remote Similarity NPD5586 Clinical (unspecified phase)
0.5604 Remote Similarity NPD5403 Approved
0.5602 Remote Similarity NPD6637 Approved
0.5602 Remote Similarity NPD4878 Approved
0.56 Remote Similarity NPD4308 Phase 3
0.56 Remote Similarity NPD2799 Discontinued

Structure

External Identifiers

PubChem CID   24853603
ChEMBL   CHEMBL255721
ZINC  

Physicochemical Properties

Molecular Weight:  877.97
ALogP:  -1.0043
MLogP:  3.99
XLogP:  11.473
# Rotatable Bonds:  22
Polar Surface Area:  99.13
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  45

Download Data

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Biological Activities  
Similar NPs/Drugs