Natural Product: NPC476830

Natural Product ID:  NPC476830
Common Name:   Neohalichondramide
IUPAC Name:  
Synonyms:   Neohalichondramide
Molecular Formula:   C44H60N4O12
Standard InCHIKey:  WVEACYJDWUEKPP-PDQFFGMUSA-N
Standard InCHI:  InChI=1S/C44H60N4O12/c1-27-13-9-10-17-40-45-33(24-57-40)43-47-34(25-59-43)44-46-32(23-58-44)42(56-8)30(4)35(51)15-11-14-31(50)21-41(53)60-39(27)22-38(55-7)28(2)18-19-36(52)29(3)37(54-6)16-12-20-48(5)26-49/h10-12,14,17,20,23-31,37-39,42,50H,9,13,15-16,18-19,21-22H2,1-8H3/b14-11+,17-10+,20-12+
Canonical SMILES:  COC(C(CCC(=O)C(C(C/C=C/N(C=O)C)OC)C)C)CC1OC(=O)CC(O)/C=C/CC(=O)C(C)C(OC)c2coc(c3nc(c4nc(/C=C/CCC1C)oc4)oc3)n2
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
NPO17255 Chondrosia corticata Species Chondrillidae Eukaryota PMID[15568783]
NPO17255 Chondrosia corticata Species Chondrillidae Eukaryota reef slopes on the south side of Cocos Lagoon, Guam PMID[21550239]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens LC50 = 0.38 ug/ml 15568783
NPT20 Organism Candida albicans Candida albicans IZ = 20 mm 15568783
NPT21 Organism Aspergillus niger Aspergillus niger IZ = 15 mm 15568783
NPT20 Organism Candida albicans Candida albicans MIC > 100 ug/ml 21550239
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC > 100 ug/ml 21550239
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC > 100 ug/ml 21550239
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC > 100 ug/ml 21550239

  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 NPC476830 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
0.995 High Similarity NPC476826
0.995 High Similarity NPC476831
0.995 High Similarity NPC476827
0.9802 High Similarity NPC476828
0.9606 High Similarity NPC477219
0.9559 High Similarity NPC37924
0.9512 High Similarity NPC325683
0.9423 High Similarity NPC477218
0.9417 High Similarity NPC476832
0.9375 High Similarity NPC299035
0.9375 High Similarity NPC177432
0.933 High Similarity NPC168135
0.933 High Similarity NPC322800
0.8431 Intermediate Similarity NPC476829
0.7273 Intermediate Similarity NPC314523
0.7273 Intermediate Similarity NPC58001
0.7227 Intermediate Similarity NPC477586
0.7227 Intermediate Similarity NPC477588
0.7227 Intermediate Similarity NPC477585
0.7227 Intermediate Similarity NPC477590
0.7143 Intermediate Similarity NPC477587
0.7143 Intermediate Similarity NPC477589
0.7091 Intermediate Similarity NPC208297
0.7091 Intermediate Similarity NPC224395
0.7054 Intermediate Similarity NPC258022
0.7039 Intermediate Similarity NPC30527
0.6968 Remote Similarity NPC107458
0.6968 Remote Similarity NPC295653
0.6897 Remote Similarity NPC49195
0.6864 Remote Similarity NPC306300
0.6864 Remote Similarity NPC58112
0.6864 Remote Similarity NPC88938
0.683 Remote Similarity NPC48323
0.683 Remote Similarity NPC289029
0.6805 Remote Similarity NPC315411
0.6742 Remote Similarity NPC103452
0.6742 Remote Similarity NPC199461
0.6742 Remote Similarity NPC46313
0.6652 Remote Similarity NPC315872
0.663 Remote Similarity NPC315061
0.654 Remote Similarity NPC309919
0.6476 Remote Similarity NPC211555
0.6473 Remote Similarity NPC472436
0.6429 Remote Similarity NPC186452
0.6423 Remote Similarity NPC102593
0.6423 Remote Similarity NPC196718
0.6407 Remote Similarity NPC314222
0.6407 Remote Similarity NPC196449
0.6392 Remote Similarity NPC165964
0.6357 Remote Similarity NPC472435
0.6337 Remote Similarity NPC314633
0.6308 Remote Similarity NPC12660
0.6279 Remote Similarity NPC54983
0.625 Remote Similarity NPC161801
0.6245 Remote Similarity NPC258048
0.6211 Remote Similarity NPC72715
0.6173 Remote Similarity NPC315804
0.6173 Remote Similarity NPC313804
0.6133 Remote Similarity NPC316224
0.6092 Remote Similarity NPC207620
0.6074 Remote Similarity NPC477979
0.6073 Remote Similarity NPC205372
0.607 Remote Similarity NPC169716
0.6064 Remote Similarity NPC186351
0.605 Remote Similarity NPC316403
0.6047 Remote Similarity NPC472434
0.6008 Remote Similarity NPC141053
0.6 Remote Similarity NPC131885
0.5992 Remote Similarity NPC148889
0.5984 Remote Similarity NPC182222
0.5975 Remote Similarity NPC269367
0.5963 Remote Similarity NPC471979
0.5955 Remote Similarity NPC473833
0.5945 Remote Similarity NPC220852
0.5935 Remote Similarity NPC314270
0.592 Remote Similarity NPC97746
0.5916 Remote Similarity NPC63971
0.5916 Remote Similarity NPC91868
0.5913 Remote Similarity NPC194740
0.5911 Remote Similarity NPC328928
0.59 Remote Similarity NPC58209
0.5894 Remote Similarity NPC10904
0.5885 Remote Similarity NPC291609
0.5885 Remote Similarity NPC75179
0.5882 Remote Similarity NPC256912
0.5878 Remote Similarity NPC16066
0.5875 Remote Similarity NPC240384
0.5875 Remote Similarity NPC285343
0.5873 Remote Similarity NPC140296
0.5865 Remote Similarity NPC475301
0.5865 Remote Similarity NPC326930
0.5858 Remote Similarity NPC317572
0.5854 Remote Similarity NPC85702
0.5853 Remote Similarity NPC474183
0.5852 Remote Similarity NPC471978
0.5852 Remote Similarity NPC230683
0.5846 Remote Similarity NPC124300
0.5843 Remote Similarity NPC53534
0.584 Remote Similarity NPC310618
0.5833 Remote Similarity NPC472259
0.583 Remote Similarity NPC152620
0.583 Remote Similarity NPC312645
0.5827 Remote Similarity NPC471015
0.5823 Remote Similarity NPC323969
0.582 Remote Similarity NPC284888
0.5811 Remote Similarity NPC181081
0.5811 Remote Similarity NPC313587
0.5811 Remote Similarity NPC34319
0.5811 Remote Similarity NPC316110
0.5811 Remote Similarity NPC315893
0.5809 Remote Similarity NPC472286
0.5809 Remote Similarity NPC472287
0.5805 Remote Similarity NPC85879
0.5805 Remote Similarity NPC53255
0.5804 Remote Similarity NPC14288
0.5804 Remote Similarity NPC260434
0.5792 Remote Similarity NPC101350
0.5792 Remote Similarity NPC470784
0.5784 Remote Similarity NPC13603
0.5783 Remote Similarity NPC298436
0.5778 Remote Similarity NPC185197
0.5777 Remote Similarity NPC478141
0.5771 Remote Similarity NPC319232
0.5771 Remote Similarity NPC24370
0.5765 Remote Similarity NPC322135
0.5763 Remote Similarity NPC160100
0.5761 Remote Similarity NPC287208
0.576 Remote Similarity NPC128115
0.5759 Remote Similarity NPC329631
0.5756 Remote Similarity NPC220408
0.5756 Remote Similarity NPC18487
0.5753 Remote Similarity NPC184680
0.5753 Remote Similarity NPC235685
0.5748 Remote Similarity NPC244536
0.5744 Remote Similarity NPC313345
0.5744 Remote Similarity NPC313796
0.5744 Remote Similarity NPC315638
0.5744 Remote Similarity NPC314855
0.5741 Remote Similarity NPC471013
0.5741 Remote Similarity NPC148896
0.5741 Remote Similarity NPC180668
0.5736 Remote Similarity NPC475619
0.5735 Remote Similarity NPC209981
0.5732 Remote Similarity NPC473493
0.5731 Remote Similarity NPC470785
0.573 Remote Similarity NPC470042
0.573 Remote Similarity NPC227824
0.5725 Remote Similarity NPC166712
0.5725 Remote Similarity NPC100547
0.572 Remote Similarity NPC314297
0.572 Remote Similarity NPC315545
0.5714 Remote Similarity NPC26543
0.5714 Remote Similarity NPC123839
0.5709 Remote Similarity NPC89508
0.5703 Remote Similarity NPC188400
0.5703 Remote Similarity NPC95240
0.5703 Remote Similarity NPC208364
0.5703 Remote Similarity NPC223409
0.5698 Remote Similarity NPC324619
0.5698 Remote Similarity NPC475315
0.5698 Remote Similarity NPC323752
0.5693 Remote Similarity NPC67401
0.5692 Remote Similarity NPC15801
0.5692 Remote Similarity NPC28945
0.5691 Remote Similarity NPC146418
0.569 Remote Similarity NPC187558
0.5686 Remote Similarity NPC124920
0.5686 Remote Similarity NPC118559
0.5686 Remote Similarity NPC34580
0.5686 Remote Similarity NPC304307
0.5686 Remote Similarity NPC261251
0.5685 Remote Similarity NPC143977
0.568 Remote Similarity NPC303658
0.568 Remote Similarity NPC315499
0.5676 Remote Similarity NPC222391
0.5676 Remote Similarity NPC34770
0.5673 Remote Similarity NPC478158
0.5673 Remote Similarity NPC162860
0.566 Remote Similarity NPC475533
0.5659 Remote Similarity NPC321592
0.5659 Remote Similarity NPC54803
0.5659 Remote Similarity NPC475196
0.5657 Remote Similarity NPC288987
0.5655 Remote Similarity NPC203373
0.5654 Remote Similarity NPC57453
0.5651 Remote Similarity NPC314882
0.565 Remote Similarity NPC314834
0.5647 Remote Similarity NPC214142
0.5638 Remote Similarity NPC314648
0.5637 Remote Similarity NPC323198
0.5634 Remote Similarity NPC14812
0.5633 Remote Similarity NPC266249
0.563 Remote Similarity NPC229893
0.5627 Remote Similarity NPC314254
0.5627 Remote Similarity NPC313966
0.5625 Remote Similarity NPC476491
0.5622 Remote Similarity NPC316297
0.5622 Remote Similarity NPC314817
0.5622 Remote Similarity NPC478157
0.5622 Remote Similarity NPC66191

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476830 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
0.6937 Remote Similarity NPD7896 Approved
0.6652 Remote Similarity NPD6444 Clinical (unspecified phase)
0.6533 Remote Similarity NPD6347 Phase 2
0.649 Remote Similarity NPD7031 Phase 1
0.6478 Remote Similarity NPD7853 Phase 2
0.6432 Remote Similarity NPD7490 Discontinued
0.6382 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6337 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6307 Remote Similarity NPD6974 Phase 3
0.6281 Remote Similarity NPD7180 Phase 3
0.625 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6224 Remote Similarity NPD5443 Clinical (unspecified phase)
0.6223 Remote Similarity NPD2779 Approved
0.621 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6208 Remote Similarity NPD4667 Clinical (unspecified phase)
0.6192 Remote Similarity NPD8370 Discontinued
0.6179 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6126 Remote Similarity NPD4368 Phase 2
0.6111 Remote Similarity NPD5922 Phase 3
0.6111 Remote Similarity NPD2951 Discontinued
0.6102 Remote Similarity NPD4394 Clinical (unspecified phase)
0.6098 Remote Similarity NPD8356 Approved
0.6094 Remote Similarity NPD2778 Approved
0.6064 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6064 Remote Similarity NPD8430 Approved
0.6059 Remote Similarity NPD7393 Clinical (unspecified phase)
0.6042 Remote Similarity NPD3392 Approved
0.6035 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6033 Remote Similarity NPD3945 Discontinued
0.6031 Remote Similarity NPD8116 Phase 3
0.6031 Remote Similarity NPD8117 Approved
0.6017 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6008 Remote Similarity NPD6169 Phase 1
0.6008 Remote Similarity NPD8463 Approved
0.6 Remote Similarity NPD4958 Clinical (unspecified phase)
0.5992 Remote Similarity NPD5866 Approved
0.5985 Remote Similarity NPD8246 Approved
0.5985 Remote Similarity NPD8247 Approved
0.5977 Remote Similarity NPD3801 Clinical (unspecified phase)
0.5977 Remote Similarity NPD8324 Phase 2
0.5969 Remote Similarity NPD7022 Phase 2
0.5957 Remote Similarity NPD6857 Phase 3
0.5951 Remote Similarity NPD8479 Phase 2
0.5947 Remote Similarity NPD5532 Phase 2
0.5945 Remote Similarity NPD4373 Phase 2
0.5943 Remote Similarity NPD5293 Phase 2
0.5943 Remote Similarity NPD1638 Discovery
0.5941 Remote Similarity NPD3507 Phase 2
0.5918 Remote Similarity NPD8279 Clinical (unspecified phase)
0.5907 Remote Similarity NPD6716 Phase 1
0.5904 Remote Similarity NPD6824 Clinical (unspecified phase)
0.5896 Remote Similarity NPD3263 Phase 3
0.5894 Remote Similarity NPD6525 Clinical (unspecified phase)
0.5891 Remote Similarity NPD5908 Clinical (unspecified phase)
0.5891 Remote Similarity NPD2921 Clinical (unspecified phase)
0.5889 Remote Similarity NPD7589 Clinical (unspecified phase)
0.5889 Remote Similarity NPD5924 Discontinued
0.5889 Remote Similarity NPD1659 Phase 1
0.5889 Remote Similarity NPD4952 Phase 3
0.5887 Remote Similarity NPD5850 Phase 3
0.5866 Remote Similarity NPD1867 Approved
0.5851 Remote Similarity NPD1955 Discontinued
0.5851 Remote Similarity NPD4392 Phase 2
0.5833 Remote Similarity NPD5640 Discontinued
0.5827 Remote Similarity NPD1480 Clinical (unspecified phase)
0.5824 Remote Similarity NPD6495 Clinical (unspecified phase)
0.581 Remote Similarity NPD7994 Phase 2
0.5806 Remote Similarity NPD7878 Phase 2
0.5797 Remote Similarity NPD7053 Clinical (unspecified phase)
0.5795 Remote Similarity NPD4369 Phase 2
0.5789 Remote Similarity NPD8160 Phase 2
0.5785 Remote Similarity NPD4322 Discontinued
0.5784 Remote Similarity NPD8255 Phase 2
0.5781 Remote Similarity NPD772 Phase 3
0.5775 Remote Similarity NPD3006 Discontinued
0.5768 Remote Similarity NPD6252 Clinical (unspecified phase)
0.5765 Remote Similarity NPD5479 Discontinued
0.5759 Remote Similarity NPD6741 Clinical (unspecified phase)
0.5748 Remote Similarity NPD4086 Phase 1
0.5748 Remote Similarity NPD3259 Approved
0.5747 Remote Similarity NPD7417 Discontinued
0.5742 Remote Similarity NPD6962 Phase 2
0.5741 Remote Similarity NPD5483 Clinical (unspecified phase)
0.5736 Remote Similarity NPD3074 Discontinued
0.573 Remote Similarity NPD5857 Phase 3
0.5725 Remote Similarity NPD8104 Phase 3
0.572 Remote Similarity NPD8375 Approved
0.572 Remote Similarity NPD5817 Discontinued
0.572 Remote Similarity NPD7796 Approved
0.572 Remote Similarity NPD7797 Approved
0.572 Remote Similarity NPD8291 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5482 Discontinued
0.5714 Remote Similarity NPD4900 Clinical (unspecified phase)
0.5709 Remote Similarity NPD5887 Clinical (unspecified phase)
0.5709 Remote Similarity NPD1927 Discontinued
0.5708 Remote Similarity NPD4334 Discontinued
0.5691 Remote Similarity NPD7703 Clinical (unspecified phase)
0.5691 Remote Similarity NPD5416 Discontinued
0.5687 Remote Similarity NPD6790 Phase 1
0.5685 Remote Similarity NPD5417 Clinical (unspecified phase)
0.5681 Remote Similarity NPD1505 Phase 2
0.5677 Remote Similarity NPD8371 Clinical (unspecified phase)
0.5668 Remote Similarity NPD8096 Phase 3
0.5668 Remote Similarity NPD8097 Phase 3
0.565 Remote Similarity NPD1166 Clinical (unspecified phase)
0.5649 Remote Similarity NPD7886 Phase 2
0.5649 Remote Similarity NPD7885 Phase 2
0.5647 Remote Similarity NPD8289 Discontinued
0.5642 Remote Similarity NPD8374 Phase 3
0.5638 Remote Similarity NPD7712 Clinical (unspecified phase)
0.5628 Remote Similarity NPD7470 Discontinued
0.5627 Remote Similarity NPD5499 Approved
0.5622 Remote Similarity NPD7538 Clinical (unspecified phase)
0.562 Remote Similarity NPD5461 Discontinued
0.562 Remote Similarity NPD7688 Phase 1
0.5618 Remote Similarity NPD1936 Clinical (unspecified phase)
0.5618 Remote Similarity NPD6231 Phase 3
0.5618 Remote Similarity NPD5632 Approved
0.5615 Remote Similarity NPD8329 Phase 3
0.5615 Remote Similarity NPD4901 Clinical (unspecified phase)
0.5615 Remote Similarity NPD7001 Phase 3
0.5609 Remote Similarity NPD8049 Phase 2
0.5608 Remote Similarity NPD3925 Approved
0.5605 Remote Similarity NPD7605 Discovery
0.5603 Remote Similarity NPD7710 Clinical (unspecified phase)
0.5602 Remote Similarity NPD5488 Discontinued

Structure

External Identifiers

PubChem CID   11354863
ChEMBL   CHEMBL509275
ZINC  

Physicochemical Properties

Molecular Weight:  836.42
ALogP:  0.0275
MLogP:  4.54
XLogP:  2.659
# Rotatable Bonds:  24
Polar Surface Area:  206.76
# H-Bond Aceptor:  13
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  60

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Structure MOL file  
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