Natural Product: NPC473367

Natural Product ID:  NPC473367
Common Name:   3,4,5,6-Tetrachloro-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-tetrachloro-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:   C34H42Cl4O7
Standard InCHIKey:  JSERAMJUTPPHEO-ZLEIESQFSA-N
Standard InCHI:  InChI=1S/C34H42Cl4O7/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(Cl)c(Cl)c(c(c2C(=O)O)Cl)Cl)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 = 5.8 nM 11421746
NPT1034 Cell Line Lu1 Homo sapiens ED50 = 12.8 nM 17253846
NPT83 Cell Line MCF7 Homo sapiens ED50 = 4.8 nM 19919067

  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 NPC473367 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
0.716 Intermediate Similarity NPC471540
0.7043 Intermediate Similarity NPC136411
0.7013 Intermediate Similarity NPC475691
0.7 Intermediate Similarity NPC473359
0.6948 Remote Similarity NPC474283
0.6948 Remote Similarity NPC475692
0.6855 Remote Similarity NPC27712
0.6852 Remote Similarity NPC473216
0.6852 Remote Similarity NPC473399
0.6788 Remote Similarity NPC475400
0.6752 Remote Similarity NPC246166
0.675 Remote Similarity NPC473247
0.6747 Remote Similarity NPC77493
0.6733 Remote Similarity NPC307651
0.6733 Remote Similarity NPC153053
0.6731 Remote Similarity NPC223351
0.6727 Remote Similarity NPC475195
0.6711 Remote Similarity NPC321852
0.6687 Remote Similarity NPC136608
0.6687 Remote Similarity NPC38420
0.6667 Remote Similarity NPC95449
0.6667 Remote Similarity NPC153214
0.6647 Remote Similarity NPC35160
0.6647 Remote Similarity NPC477737
0.6647 Remote Similarity NPC162569
0.6647 Remote Similarity NPC16912
0.6646 Remote Similarity NPC147561
0.6644 Remote Similarity NPC260818
0.6628 Remote Similarity NPC469448
0.6625 Remote Similarity NPC148026
0.6624 Remote Similarity NPC140561
0.6624 Remote Similarity NPC141970
0.6609 Remote Similarity NPC471135
0.6608 Remote Similarity NPC208293
0.6606 Remote Similarity NPC472372
0.6606 Remote Similarity NPC472374
0.6606 Remote Similarity NPC472551
0.6606 Remote Similarity NPC472545
0.6605 Remote Similarity NPC469519
0.66 Remote Similarity NPC270699
0.66 Remote Similarity NPC82899
0.6591 Remote Similarity NPC469417
0.659 Remote Similarity NPC469415
0.6588 Remote Similarity NPC21873
0.6587 Remote Similarity NPC100913
0.6587 Remote Similarity NPC97667
0.6587 Remote Similarity NPC162613
0.6587 Remote Similarity NPC171207
0.6587 Remote Similarity NPC275592
0.6587 Remote Similarity NPC477904
0.6587 Remote Similarity NPC90614
0.6587 Remote Similarity NPC87934
0.6587 Remote Similarity NPC183270
0.6587 Remote Similarity NPC472547
0.6585 Remote Similarity NPC28836
0.6584 Remote Similarity NPC301857
0.6582 Remote Similarity NPC228739
0.6577 Remote Similarity NPC251854
0.6577 Remote Similarity NPC93084
0.6573 Remote Similarity NPC29552
0.6571 Remote Similarity NPC469456
0.6568 Remote Similarity NPC257003
0.6568 Remote Similarity NPC91703
0.6568 Remote Similarity NPC471444
0.6566 Remote Similarity NPC39549
0.6564 Remote Similarity NPC233692
0.6564 Remote Similarity NPC233860
0.6564 Remote Similarity NPC472394
0.6562 Remote Similarity NPC114096
0.6562 Remote Similarity NPC169913
0.6556 Remote Similarity NPC471134
0.6552 Remote Similarity NPC116292
0.6552 Remote Similarity NPC87630
0.6552 Remote Similarity NPC179128
0.6552 Remote Similarity NPC267469
0.6552 Remote Similarity NPC472548
0.655 Remote Similarity NPC170668
0.655 Remote Similarity NPC469513
0.655 Remote Similarity NPC474935
0.6548 Remote Similarity NPC97947
0.6548 Remote Similarity NPC118080
0.6548 Remote Similarity NPC242355
0.6548 Remote Similarity NPC224491
0.6548 Remote Similarity NPC41481
0.6548 Remote Similarity NPC27377
0.6548 Remote Similarity NPC87448
0.6548 Remote Similarity NPC295339
0.6548 Remote Similarity NPC266374
0.6548 Remote Similarity NPC472576
0.6548 Remote Similarity NPC291599
0.6545 Remote Similarity NPC477893
0.6545 Remote Similarity NPC200154
0.6541 Remote Similarity NPC295664
0.6536 Remote Similarity NPC149691
0.6536 Remote Similarity NPC43304
0.6536 Remote Similarity NPC477188
0.6536 Remote Similarity NPC477190
0.6534 Remote Similarity NPC290683
0.6534 Remote Similarity NPC475638
0.6534 Remote Similarity NPC326235
0.6534 Remote Similarity NPC323001
0.6534 Remote Similarity NPC475548
0.6533 Remote Similarity NPC1082
0.6533 Remote Similarity NPC305912
0.6532 Remote Similarity NPC222102
0.6532 Remote Similarity NPC475417
0.6532 Remote Similarity NPC303429
0.6532 Remote Similarity NPC475561
0.6529 Remote Similarity NPC95265
0.6529 Remote Similarity NPC472573
0.6529 Remote Similarity NPC472570
0.6529 Remote Similarity NPC475122
0.6529 Remote Similarity NPC163719
0.6529 Remote Similarity NPC57628
0.6529 Remote Similarity NPC476974
0.6529 Remote Similarity NPC125106
0.6529 Remote Similarity NPC188865
0.6529 Remote Similarity NPC11685
0.6529 Remote Similarity NPC70716
0.6529 Remote Similarity NPC472569
0.6529 Remote Similarity NPC25768
0.6529 Remote Similarity NPC478250
0.6529 Remote Similarity NPC95810
0.6527 Remote Similarity NPC9905
0.6527 Remote Similarity NPC473301
0.6524 Remote Similarity NPC472248
0.6522 Remote Similarity NPC51448
0.6522 Remote Similarity NPC115797
0.6514 Remote Similarity NPC469477
0.6514 Remote Similarity NPC472657
0.6514 Remote Similarity NPC133430
0.6514 Remote Similarity NPC472658
0.6513 Remote Similarity NPC237366
0.651 Remote Similarity NPC10251
0.651 Remote Similarity NPC313386
0.651 Remote Similarity NPC265407
0.651 Remote Similarity NPC17417
0.651 Remote Similarity NPC85493
0.651 Remote Similarity NPC83628
0.6509 Remote Similarity NPC192658
0.6509 Remote Similarity NPC34012
0.6509 Remote Similarity NPC472546
0.6506 Remote Similarity NPC202729
0.6503 Remote Similarity NPC475478
0.65 Remote Similarity NPC275576
0.65 Remote Similarity NPC322420
0.65 Remote Similarity NPC66193
0.6497 Remote Similarity NPC477735
0.6497 Remote Similarity NPC322048
0.6497 Remote Similarity NPC318447
0.6494 Remote Similarity NPC51602
0.6491 Remote Similarity NPC25043
0.6491 Remote Similarity NPC29704
0.6491 Remote Similarity NPC472568
0.6491 Remote Similarity NPC469349
0.6491 Remote Similarity NPC476473
0.6491 Remote Similarity NPC472575
0.6491 Remote Similarity NPC471104
0.6491 Remote Similarity NPC470157
0.6491 Remote Similarity NPC472571
0.6491 Remote Similarity NPC158663
0.6491 Remote Similarity NPC134131
0.6491 Remote Similarity NPC476973
0.6491 Remote Similarity NPC96903
0.6491 Remote Similarity NPC171525
0.6491 Remote Similarity NPC174982
0.6491 Remote Similarity NPC470159
0.6491 Remote Similarity NPC70403
0.6491 Remote Similarity NPC473088
0.6491 Remote Similarity NPC177940
0.6491 Remote Similarity NPC184817
0.6491 Remote Similarity NPC472556
0.6491 Remote Similarity NPC472572
0.6491 Remote Similarity NPC200471
0.6488 Remote Similarity NPC251294
0.6488 Remote Similarity NPC61590
0.6485 Remote Similarity NPC324898
0.6485 Remote Similarity NPC311492
0.6485 Remote Similarity NPC298547
0.6485 Remote Similarity NPC203486
0.6485 Remote Similarity NPC134937
0.6485 Remote Similarity NPC48929
0.6485 Remote Similarity NPC474608
0.6484 Remote Similarity NPC470081
0.6478 Remote Similarity NPC472704
0.6477 Remote Similarity NPC473670
0.6477 Remote Similarity NPC469398
0.6477 Remote Similarity NPC5115
0.6477 Remote Similarity NPC21410
0.6477 Remote Similarity NPC472549
0.6477 Remote Similarity NPC469422
0.6477 Remote Similarity NPC34066
0.6474 Remote Similarity NPC476096
0.6474 Remote Similarity NPC473215
0.6471 Remote Similarity NPC306740
0.6471 Remote Similarity NPC477894
0.6471 Remote Similarity NPC163087
0.6467 Remote Similarity NPC216122
0.6467 Remote Similarity NPC214067
0.6467 Remote Similarity NPC27721

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473367 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
0.6646 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6644 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6591 Remote Similarity NPD7460 Discontinued
0.6534 Remote Similarity NPD7029 Discontinued
0.6524 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6519 Remote Similarity NPD4878 Approved
0.651 Remote Similarity NPD2182 Approved
0.6506 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6402 Remote Similarity NPD3764 Approved
0.6358 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6347 Remote Similarity NPD1654 Clinical (unspecified phase)
0.6294 Remote Similarity NPD7611 Approved
0.6242 Remote Similarity NPD164 Approved
0.6213 Remote Similarity NPD4448 Approved
0.6213 Remote Similarity NPD4449 Approved
0.6207 Remote Similarity NPD5058 Phase 3
0.6207 Remote Similarity NPD7236 Approved
0.6203 Remote Similarity NPD7799 Discontinued
0.6201 Remote Similarity NPD958 Approved
0.619 Remote Similarity NPD2863 Approved
0.618 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6178 Remote Similarity NPD694 Clinical (unspecified phase)
0.6149 Remote Similarity NPD3887 Approved
0.6125 Remote Similarity NPD5125 Phase 3
0.6125 Remote Similarity NPD5126 Approved
0.6124 Remote Similarity NPD957 Approved
0.6087 Remote Similarity NPD4879 Approved
0.6078 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6065 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6062 Remote Similarity NPD8407 Phase 2
0.6057 Remote Similarity NPD2354 Approved
0.6048 Remote Similarity NPD7008 Discontinued
0.6034 Remote Similarity NPD7239 Suspended
0.6025 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6012 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6 Remote Similarity NPD1878 Clinical (unspecified phase)
0.599 Remote Similarity NPD8368 Discontinued
0.596 Remote Similarity NPD7879 Clinical (unspecified phase)
0.5956 Remote Similarity NPD7819 Suspended
0.5955 Remote Similarity NPD2533 Approved
0.5955 Remote Similarity NPD2534 Approved
0.5955 Remote Similarity NPD2532 Approved
0.5949 Remote Similarity NPD6784 Approved
0.5949 Remote Similarity NPD690 Clinical (unspecified phase)
0.5949 Remote Similarity NPD8055 Clinical (unspecified phase)
0.5949 Remote Similarity NPD6785 Approved
0.5941 Remote Similarity NPD4452 Approved
0.5941 Remote Similarity NPD4453 Approved
0.5928 Remote Similarity NPD8312 Approved
0.5928 Remote Similarity NPD8313 Approved
0.5924 Remote Similarity NPD4874 Phase 2
0.592 Remote Similarity NPD2353 Approved
0.592 Remote Similarity NPD2355 Clinical (unspecified phase)
0.5918 Remote Similarity NPD8434 Phase 2
0.5909 Remote Similarity NPD3750 Approved
0.5901 Remote Similarity NPD9545 Approved
0.5876 Remote Similarity NPD5166 Discontinued
0.5866 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5864 Remote Similarity NPD1855 Clinical (unspecified phase)
0.5856 Remote Similarity NPD2370 Clinical (unspecified phase)
0.5855 Remote Similarity NPD6647 Phase 2
0.5852 Remote Similarity NPD7421 Clinical (unspecified phase)
0.5849 Remote Similarity NPD5951 Approved
0.5838 Remote Similarity NPD8150 Discontinued
0.5838 Remote Similarity NPD8438 Clinical (unspecified phase)
0.5829 Remote Similarity NPD2343 Clinical (unspecified phase)
0.5829 Remote Similarity NPD2346 Discontinued
0.5825 Remote Similarity NPD7685 Pre-registration
0.5824 Remote Similarity NPD3226 Approved
0.5819 Remote Similarity NPD4628 Phase 3
0.5805 Remote Similarity NPD5588 Approved
0.5802 Remote Similarity NPD7741 Discontinued
0.5795 Remote Similarity NPD5958 Discontinued
0.5795 Remote Similarity NPD4534 Discontinued
0.5789 Remote Similarity NPD7961 Discontinued
0.5787 Remote Similarity NPD3973 Approved
0.5779 Remote Similarity NPD8397 Clinical (unspecified phase)
0.5779 Remote Similarity NPD8361 Approved
0.5779 Remote Similarity NPD8360 Approved
0.5775 Remote Similarity NPD3749 Approved
0.5762 Remote Similarity NPD1238 Approved
0.5759 Remote Similarity NPD2403 Approved
0.5758 Remote Similarity NPD8424 Clinical (unspecified phase)
0.5753 Remote Similarity NPD2379 Clinical (unspecified phase)
0.5751 Remote Similarity NPD1577 Clinical (unspecified phase)
0.5749 Remote Similarity NPD1888 Phase 1
0.5747 Remote Similarity NPD4538 Approved
0.5747 Remote Similarity NPD4536 Approved
0.5747 Remote Similarity NPD4537 Clinical (unspecified phase)
0.5732 Remote Similarity NPD2067 Discontinued
0.5732 Remote Similarity NPD7163 Clinical (unspecified phase)
0.573 Remote Similarity NPD37 Approved
0.573 Remote Similarity NPD6398 Clinical (unspecified phase)
0.5722 Remote Similarity NPD4966 Approved
0.5722 Remote Similarity NPD4967 Phase 2
0.5722 Remote Similarity NPD6143 Clinical (unspecified phase)
0.5722 Remote Similarity NPD4965 Approved
0.5722 Remote Similarity NPD7057 Phase 3
0.5722 Remote Similarity NPD7058 Phase 2
0.5714 Remote Similarity NPD3748 Approved
0.5714 Remote Similarity NPD5411 Discontinued
0.5714 Remote Similarity NPD1237 Approved
0.5707 Remote Similarity NPD1163 Approved
0.5706 Remote Similarity NPD2617 Discontinued
0.57 Remote Similarity NPD8435 Approved
0.5699 Remote Similarity NPD7096 Clinical (unspecified phase)
0.5697 Remote Similarity NPD7457 Clinical (unspecified phase)
0.5696 Remote Similarity NPD4141 Clinical (unspecified phase)
0.5691 Remote Similarity NPD7075 Discontinued
0.5691 Remote Similarity NPD1578 Phase 2
0.5691 Remote Similarity NPD4381 Clinical (unspecified phase)
0.568 Remote Similarity NPD6085 Phase 2
0.568 Remote Similarity NPD5740 Clinical (unspecified phase)
0.5677 Remote Similarity NPD5822 Clinical (unspecified phase)
0.5676 Remote Similarity NPD7411 Suspended
0.5674 Remote Similarity NPD2800 Approved
0.5663 Remote Similarity NPD6287 Discontinued
0.5663 Remote Similarity NPD6559 Discontinued
0.5663 Remote Similarity NPD3603 Phase 3
0.5661 Remote Similarity NPD6234 Discontinued
0.566 Remote Similarity NPD969 Suspended
0.5659 Remote Similarity NPD7699 Phase 2
0.5659 Remote Similarity NPD7700 Phase 2
0.5657 Remote Similarity NPD2569 Approved
0.5657 Remote Similarity NPD2567 Approved
0.5654 Remote Similarity NPD5710 Approved
0.5654 Remote Similarity NPD5711 Approved
0.5652 Remote Similarity NPD7458 Discontinued
0.5652 Remote Similarity NPD5808 Clinical (unspecified phase)
0.565 Remote Similarity NPD7266 Discontinued
0.565 Remote Similarity NPD6006 Clinical (unspecified phase)
0.565 Remote Similarity NPD6003 Clinical (unspecified phase)
0.565 Remote Similarity NPD6005 Phase 3
0.565 Remote Similarity NPD6004 Phase 3
0.565 Remote Similarity NPD6002 Phase 3
0.5647 Remote Similarity NPD454 Approved
0.5646 Remote Similarity NPD8320 Phase 1
0.5646 Remote Similarity NPD8319 Approved
0.5642 Remote Similarity NPD8166 Discontinued
0.5642 Remote Similarity NPD2575 Approved
0.5641 Remote Similarity NPD7574 Phase 2
0.564 Remote Similarity NPD2313 Discontinued
0.564 Remote Similarity NPD5422 Clinical (unspecified phase)
0.564 Remote Similarity NPD1699 Clinical (unspecified phase)
0.5638 Remote Similarity NPD7768 Phase 2
0.5632 Remote Similarity NPD230 Phase 1
0.5632 Remote Similarity NPD1184 Approved
0.5628 Remote Similarity NPD6980 Clinical (unspecified phase)
0.5625 Remote Similarity NPD7033 Discontinued
0.5625 Remote Similarity NPD5960 Phase 3
0.5619 Remote Similarity NPD3751 Discontinued
0.5619 Remote Similarity NPD3818 Discontinued
0.5619 Remote Similarity NPD7228 Approved
0.5618 Remote Similarity NPD1549 Phase 2
0.5615 Remote Similarity NPD8455 Phase 2
0.5613 Remote Similarity NPD5909 Discontinued
0.5607 Remote Similarity NPD7713 Phase 3
0.5604 Remote Similarity NPD8486 Clinical (unspecified phase)
0.5602 Remote Similarity NPD2034 Discontinued

Structure

External Identifiers

PubChem CID   24853745
ChEMBL   CHEMBL403487
ZINC  

Physicochemical Properties

Molecular Weight:  702.17
ALogP:  -1.5823
MLogP:  3.99
XLogP:  10.121
# 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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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs