Natural Product: NPC475800

Natural Product ID:  NPC475800
Common Name:   Aspochalasin E
IUPAC Name:  
Synonyms:   Aspochalasin E
Molecular Formula:   C24H37NO5
Standard InCHIKey:  PLGNVFSTPJUFKJ-UFWVMRQESA-N
Standard InCHI:  InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18+,19+,21+,22+,24-/m1/s1
Canonical SMILES:  CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(C)/CC[C@@H]([C@@H]([C@H](CC2=O)O)O)O)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
NPO28935 Ericameria laricifolia Species Asteraceae Eukaryota Sonoran Desert PMID[15043404]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 31500 nM 15270564
NPT83 Cell Line MCF7 Homo sapiens IC50 = 30400 nM 15270564
NPT395 Cell Line SF-268 Homo sapiens IC50 = 52600 nM 23063566

  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 NPC475800 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
0.98 High Similarity NPC474725
0.8585 High Similarity NPC307903
0.8585 High Similarity NPC140251
0.8381 Intermediate Similarity NPC474563
0.7788 Intermediate Similarity NPC476269
0.7611 Intermediate Similarity NPC476290
0.7593 Intermediate Similarity NPC473224
0.7521 Intermediate Similarity NPC476190
0.75 Intermediate Similarity NPC234542
0.7328 Intermediate Similarity NPC7797
0.7308 Intermediate Similarity NPC34754
0.7304 Intermediate Similarity NPC46764
0.7257 Intermediate Similarity NPC473252
0.725 Intermediate Similarity NPC323532
0.7232 Intermediate Similarity NPC98765
0.7203 Intermediate Similarity NPC476813
0.7203 Intermediate Similarity NPC50694
0.7203 Intermediate Similarity NPC476814
0.7168 Intermediate Similarity NPC14537
0.7103 Intermediate Similarity NPC314500
0.7091 Intermediate Similarity NPC27105
0.7083 Intermediate Similarity NPC201968
0.7083 Intermediate Similarity NPC216335
0.708 Intermediate Similarity NPC117185
0.7031 Intermediate Similarity NPC139585
0.7027 Intermediate Similarity NPC203388
0.7027 Intermediate Similarity NPC99657
0.7027 Intermediate Similarity NPC471331
0.7027 Intermediate Similarity NPC472687
0.7027 Intermediate Similarity NPC471330
0.7018 Intermediate Similarity NPC119329
0.7 Intermediate Similarity NPC472733
0.7 Intermediate Similarity NPC472734
0.6984 Remote Similarity NPC204556
0.6975 Remote Similarity NPC106479
0.6957 Remote Similarity NPC471333
0.6957 Remote Similarity NPC471332
0.6937 Remote Similarity NPC4834
0.6937 Remote Similarity NPC472731
0.6937 Remote Similarity NPC472732
0.6903 Remote Similarity NPC77703
0.6899 Remote Similarity NPC116057
0.6897 Remote Similarity NPC58370
0.6897 Remote Similarity NPC43285
0.6893 Remote Similarity NPC212083
0.6889 Remote Similarity NPC803
0.6887 Remote Similarity NPC90652
0.6875 Remote Similarity NPC472730
0.6875 Remote Similarity NPC472729
0.6875 Remote Similarity NPC153776
0.6875 Remote Similarity NPC177680
0.687 Remote Similarity NPC259476
0.687 Remote Similarity NPC472616
0.6864 Remote Similarity NPC113012
0.6864 Remote Similarity NPC122926
0.6847 Remote Similarity NPC49371
0.6842 Remote Similarity NPC469598
0.6838 Remote Similarity NPC70235
0.6822 Remote Similarity NPC470417
0.6818 Remote Similarity NPC469819
0.6818 Remote Similarity NPC114162
0.6818 Remote Similarity NPC473172
0.6818 Remote Similarity NPC145899
0.6814 Remote Similarity NPC472728
0.6814 Remote Similarity NPC472727
0.6803 Remote Similarity NPC147707
0.6797 Remote Similarity NPC477352
0.6794 Remote Similarity NPC76999
0.6791 Remote Similarity NPC208725
0.6783 Remote Similarity NPC215988
0.6783 Remote Similarity NPC191892
0.678 Remote Similarity NPC470257
0.6777 Remote Similarity NPC470540
0.6769 Remote Similarity NPC472413
0.6757 Remote Similarity NPC473170
0.6752 Remote Similarity NPC169375
0.6748 Remote Similarity NPC9714
0.6742 Remote Similarity NPC75318
0.6741 Remote Similarity NPC82931
0.6741 Remote Similarity NPC210729
0.6741 Remote Similarity NPC172365
0.6733 Remote Similarity NPC325946
0.6729 Remote Similarity NPC298904
0.6724 Remote Similarity NPC475239
0.6723 Remote Similarity NPC92829
0.6716 Remote Similarity NPC200788
0.6716 Remote Similarity NPC243680
0.67 Remote Similarity NPC114236
0.6697 Remote Similarity NPC289213
0.6696 Remote Similarity NPC123141
0.6696 Remote Similarity NPC473164
0.6696 Remote Similarity NPC8803
0.6695 Remote Similarity NPC475150
0.6695 Remote Similarity NPC476276
0.6694 Remote Similarity NPC35037
0.6692 Remote Similarity NPC201359
0.6667 Remote Similarity NPC474854
0.6667 Remote Similarity NPC278648
0.6667 Remote Similarity NPC110149
0.6667 Remote Similarity NPC12270
0.6667 Remote Similarity NPC44181
0.6667 Remote Similarity NPC53911
0.6667 Remote Similarity NPC474720
0.6667 Remote Similarity NPC472615
0.6667 Remote Similarity NPC473314
0.6667 Remote Similarity NPC188010
0.6667 Remote Similarity NPC476082
0.6667 Remote Similarity NPC196227
0.6667 Remote Similarity NPC183722
0.6667 Remote Similarity NPC103527
0.6641 Remote Similarity NPC475472
0.6639 Remote Similarity NPC473578
0.6638 Remote Similarity NPC474583
0.6638 Remote Similarity NPC475321
0.6637 Remote Similarity NPC273269
0.6636 Remote Similarity NPC116726
0.6636 Remote Similarity NPC19114
0.6636 Remote Similarity NPC262026
0.6636 Remote Similarity NPC473168
0.6615 Remote Similarity NPC121601
0.6615 Remote Similarity NPC471471
0.6615 Remote Similarity NPC164476
0.6614 Remote Similarity NPC280498
0.6613 Remote Similarity NPC471121
0.6613 Remote Similarity NPC471118
0.661 Remote Similarity NPC165873
0.661 Remote Similarity NPC83744
0.661 Remote Similarity NPC477916
0.6609 Remote Similarity NPC472924
0.6609 Remote Similarity NPC101067
0.6609 Remote Similarity NPC476134
0.6607 Remote Similarity NPC127063
0.6606 Remote Similarity NPC32830
0.6606 Remote Similarity NPC186688
0.6606 Remote Similarity NPC477943
0.6606 Remote Similarity NPC69627
0.6594 Remote Similarity NPC475892
0.6591 Remote Similarity NPC119794
0.6591 Remote Similarity NPC73829
0.6583 Remote Similarity NPC328052
0.6581 Remote Similarity NPC471293
0.6581 Remote Similarity NPC255309
0.6581 Remote Similarity NPC204833
0.6581 Remote Similarity NPC474281
0.6581 Remote Similarity NPC470104
0.6581 Remote Similarity NPC475036
0.6581 Remote Similarity NPC209502
0.6577 Remote Similarity NPC477520
0.6577 Remote Similarity NPC474807
0.6577 Remote Similarity NPC472930
0.6577 Remote Similarity NPC206810
0.6574 Remote Similarity NPC96496
0.6557 Remote Similarity NPC122404
0.6555 Remote Similarity NPC329417
0.6555 Remote Similarity NPC168733
0.6552 Remote Similarity NPC476755
0.6549 Remote Similarity NPC135576
0.6549 Remote Similarity NPC61369
0.6549 Remote Similarity NPC469545
0.6549 Remote Similarity NPC93271
0.6549 Remote Similarity NPC5532
0.6545 Remote Similarity NPC136801
0.6544 Remote Similarity NPC302276
0.6544 Remote Similarity NPC180770
0.6542 Remote Similarity NPC474218
0.6542 Remote Similarity NPC179006
0.6542 Remote Similarity NPC202868
0.6542 Remote Similarity NPC474853
0.6542 Remote Similarity NPC79573
0.6538 Remote Similarity NPC329919
0.6538 Remote Similarity NPC477793
0.6538 Remote Similarity NPC306095
0.6532 Remote Similarity NPC471120
0.6532 Remote Similarity NPC471117
0.6529 Remote Similarity NPC471243
0.6525 Remote Similarity NPC48733
0.6525 Remote Similarity NPC258130
0.6525 Remote Similarity NPC319077
0.6525 Remote Similarity NPC296945
0.6525 Remote Similarity NPC476027
0.6525 Remote Similarity NPC171137
0.6525 Remote Similarity NPC49958
0.6525 Remote Similarity NPC152695
0.6525 Remote Similarity NPC302607
0.6525 Remote Similarity NPC97202
0.6525 Remote Similarity NPC50692
0.6525 Remote Similarity NPC96377
0.6525 Remote Similarity NPC149047
0.6525 Remote Similarity NPC150531
0.6525 Remote Similarity NPC214264
0.6525 Remote Similarity NPC202167
0.6525 Remote Similarity NPC260268
0.6525 Remote Similarity NPC85829
0.6525 Remote Similarity NPC166607
0.6525 Remote Similarity NPC476328
0.6522 Remote Similarity NPC218383
0.6522 Remote Similarity NPC475584
0.6522 Remote Similarity NPC167974
0.6522 Remote Similarity NPC475394
0.6522 Remote Similarity NPC83709

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475800 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
0.7222 Intermediate Similarity NPD6914 Discontinued
0.6723 Remote Similarity NPD6420 Discontinued
0.6667 Remote Similarity NPD1719 Phase 1
0.6471 Remote Similarity NPD6333 Approved
0.6471 Remote Similarity NPD6334 Approved
0.6455 Remote Similarity NPD5328 Approved
0.6449 Remote Similarity NPD4786 Approved
0.6446 Remote Similarity NPD4634 Approved
0.6446 Remote Similarity NPD6421 Discontinued
0.6415 Remote Similarity NPD3667 Approved
0.6339 Remote Similarity NPD6079 Approved
0.6339 Remote Similarity NPD6411 Approved
0.633 Remote Similarity NPD3618 Phase 1
0.6296 Remote Similarity NPD3666 Approved
0.6296 Remote Similarity NPD3133 Approved
0.6296 Remote Similarity NPD3665 Phase 1
0.6283 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6283 Remote Similarity NPD5779 Approved
0.6283 Remote Similarity NPD5778 Approved
0.6261 Remote Similarity NPD4697 Phase 3
0.6207 Remote Similarity NPD4755 Approved
0.6198 Remote Similarity NPD6412 Phase 2
0.6161 Remote Similarity NPD4753 Phase 2
0.6161 Remote Similarity NPD6101 Approved
0.6161 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6142 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6142 Remote Similarity NPD7500 Approved
0.614 Remote Similarity NPD6399 Phase 3
0.6121 Remote Similarity NPD5221 Approved
0.6121 Remote Similarity NPD5222 Approved
0.6121 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6121 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6116 Remote Similarity NPD7333 Discontinued
0.6102 Remote Similarity NPD5285 Approved
0.6102 Remote Similarity NPD4700 Approved
0.6102 Remote Similarity NPD5286 Approved
0.6102 Remote Similarity NPD8418 Phase 2
0.6102 Remote Similarity NPD4696 Approved
0.6102 Remote Similarity NPD6404 Discontinued
0.6094 Remote Similarity NPD7641 Discontinued
0.609 Remote Similarity NPD8074 Phase 3
0.6087 Remote Similarity NPD5282 Discontinued
0.6077 Remote Similarity NPD6908 Approved
0.6077 Remote Similarity NPD6921 Approved
0.6077 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6077 Remote Similarity NPD6909 Approved
0.6071 Remote Similarity NPD4264 Clinical (unspecified phase)
0.6068 Remote Similarity NPD5173 Approved
0.6053 Remote Similarity NPD7515 Phase 2
0.6045 Remote Similarity NPD8336 Approved
0.6045 Remote Similarity NPD8337 Approved
0.6036 Remote Similarity NPD5279 Phase 3
0.6036 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6034 Remote Similarity NPD4629 Approved
0.6034 Remote Similarity NPD5210 Approved
0.6031 Remote Similarity NPD8080 Discontinued
0.6019 Remote Similarity NPD857 Phase 3
0.6 Remote Similarity NPD5226 Approved
0.6 Remote Similarity NPD5211 Phase 2
0.6 Remote Similarity NPD3668 Phase 3
0.6 Remote Similarity NPD4633 Approved
0.6 Remote Similarity NPD5225 Approved
0.6 Remote Similarity NPD6059 Approved
0.6 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6 Remote Similarity NPD6319 Approved
0.6 Remote Similarity NPD6054 Approved
0.6 Remote Similarity NPD5224 Approved
0.5985 Remote Similarity NPD8328 Phase 3
0.5984 Remote Similarity NPD6675 Approved
0.5984 Remote Similarity NPD5739 Approved
0.5984 Remote Similarity NPD7128 Approved
0.5984 Remote Similarity NPD6402 Approved
0.5983 Remote Similarity NPD7839 Suspended
0.5983 Remote Similarity NPD4228 Discovery
0.5968 Remote Similarity NPD6373 Approved
0.5968 Remote Similarity NPD6372 Approved
0.595 Remote Similarity NPD5174 Approved
0.595 Remote Similarity NPD5175 Approved
0.5948 Remote Similarity NPD5769 Clinical (unspecified phase)
0.594 Remote Similarity NPD8340 Approved
0.594 Remote Similarity NPD8341 Approved
0.594 Remote Similarity NPD8299 Approved
0.594 Remote Similarity NPD8342 Approved
0.5932 Remote Similarity NPD6084 Phase 2
0.5932 Remote Similarity NPD6083 Phase 2
0.5926 Remote Similarity NPD5368 Approved
0.5923 Remote Similarity NPD7519 Approved
0.5923 Remote Similarity NPD7518 Approved
0.5923 Remote Similarity NPD7517 Approved
0.5917 Remote Similarity NPD5223 Approved
0.5913 Remote Similarity NPD7983 Approved
0.5912 Remote Similarity NPD7260 Phase 2
0.5909 Remote Similarity NPD6370 Approved
0.5906 Remote Similarity NPD4632 Approved
0.5902 Remote Similarity NPD5141 Approved
0.5897 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5896 Remote Similarity NPD8451 Approved
0.5893 Remote Similarity NPD5786 Approved
0.5891 Remote Similarity NPD7115 Discovery
0.5888 Remote Similarity NPD7918 Clinical (unspecified phase)
0.5888 Remote Similarity NPD7917 Clinical (unspecified phase)
0.5887 Remote Similarity NPD6686 Approved
0.5887 Remote Similarity NPD6881 Approved
0.5887 Remote Similarity NPD7320 Approved
0.5887 Remote Similarity NPD6899 Approved
0.5887 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5873 Remote Similarity NPD6650 Approved
0.5873 Remote Similarity NPD6649 Approved
0.5872 Remote Similarity NPD5369 Approved
0.5865 Remote Similarity NPD7604 Phase 2
0.5865 Remote Similarity NPD7642 Approved
0.5862 Remote Similarity NPD4202 Approved
0.5854 Remote Similarity NPD4767 Approved
0.5854 Remote Similarity NPD6640 Phase 3
0.5854 Remote Similarity NPD4768 Approved
0.5852 Remote Similarity NPD8448 Approved
0.584 Remote Similarity NPD6413 Approved
0.5839 Remote Similarity NPD8390 Approved
0.5839 Remote Similarity NPD8391 Approved
0.5839 Remote Similarity NPD8392 Approved
0.5833 Remote Similarity NPD6015 Approved
0.5833 Remote Similarity NPD8444 Approved
0.5833 Remote Similarity NPD6016 Approved
0.5827 Remote Similarity NPD8297 Approved
0.5821 Remote Similarity NPD7492 Approved
0.582 Remote Similarity NPD4754 Approved
0.5818 Remote Similarity NPD6435 Approved
0.5818 Remote Similarity NPD4269 Approved
0.5818 Remote Similarity NPD4223 Phase 3
0.5818 Remote Similarity NPD4221 Approved
0.5818 Remote Similarity NPD7345 Approved
0.5818 Remote Similarity NPD4270 Approved
0.5812 Remote Similarity NPD7748 Approved
0.5806 Remote Similarity NPD5701 Approved
0.5806 Remote Similarity NPD5697 Approved
0.5804 Remote Similarity NPD5329 Approved
0.5804 Remote Similarity NPD619 Phase 3
0.5802 Remote Similarity NPD4522 Approved
0.5798 Remote Similarity NPD7902 Approved
0.5794 Remote Similarity NPD6371 Approved
0.5794 Remote Similarity NPD7290 Approved
0.5794 Remote Similarity NPD6883 Approved
0.5794 Remote Similarity NPD7102 Approved
0.5789 Remote Similarity NPD7623 Phase 3
0.5789 Remote Similarity NPD5988 Approved
0.5789 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5786 Remote Similarity NPD8415 Approved
0.578 Remote Similarity NPD4695 Discontinued
0.5778 Remote Similarity NPD6616 Approved
0.5778 Remote Similarity NPD8273 Phase 1
0.5769 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5763 Remote Similarity NPD5695 Phase 3
0.576 Remote Similarity NPD5128 Approved
0.576 Remote Similarity NPD4729 Approved
0.576 Remote Similarity NPD4730 Approved
0.5758 Remote Similarity NPD7148 Clinical (unspecified phase)
0.5758 Remote Similarity NPD7147 Phase 3
0.5755 Remote Similarity NPD6845 Suspended
0.5752 Remote Similarity NPD7521 Approved
0.5752 Remote Similarity NPD5330 Approved
0.5752 Remote Similarity NPD7334 Approved
0.5752 Remote Similarity NPD6684 Approved
0.5752 Remote Similarity NPD6409 Approved
0.5752 Remote Similarity NPD7146 Approved
0.575 Remote Similarity NPD4225 Approved
0.575 Remote Similarity NPD5696 Approved
0.5748 Remote Similarity NPD6617 Approved
0.5748 Remote Similarity NPD8130 Phase 1
0.5748 Remote Similarity NPD6847 Approved
0.5748 Remote Similarity NPD6869 Approved
0.5748 Remote Similarity NPD2204 Approved
0.5745 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5743 Remote Similarity NPD7331 Phase 2
0.5741 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5741 Remote Similarity NPD3732 Approved
0.5735 Remote Similarity NPD8293 Discontinued
0.5735 Remote Similarity NPD7078 Approved
0.5727 Remote Similarity NPD1448 Clinical (unspecified phase)
0.5726 Remote Similarity NPD4211 Phase 1
0.5726 Remote Similarity NPD5357 Phase 1
0.5714 Remote Similarity NPD4197 Approved
0.5714 Remote Similarity NPD8267 Approved
0.5714 Remote Similarity NPD6014 Approved
0.5714 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6012 Approved
0.5714 Remote Similarity NPD8266 Approved
0.5714 Remote Similarity NPD7614 Phase 1
0.5714 Remote Similarity NPD8268 Approved
0.5714 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6013 Approved
0.5714 Remote Similarity NPD8269 Approved
0.5703 Remote Similarity NPD6882 Approved
0.5701 Remote Similarity NPD1346 Approved
0.5693 Remote Similarity NPD7736 Approved
0.569 Remote Similarity NPD5785 Approved
0.569 Remote Similarity NPD4096 Approved
0.569 Remote Similarity NPD790 Approved
0.5678 Remote Similarity NPD5771 Approved
0.5676 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5669 Remote Similarity NPD5247 Approved

Structure

External Identifiers

PubChem CID   44575566
ChEMBL   CHEMBL516341
ZINC  

Physicochemical Properties

Molecular Weight:  419.27
ALogP:  0.0245
MLogP:  3.44
XLogP:  3.191
# Rotatable Bonds:  11
Polar Surface Area:  110.35
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  3
# Heavy Atoms:  30

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs