Natural Product: NPC18044

Natural Product ID:  NPC18044
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H24O9
Standard InCHIKey:  FPUXKXIZEIDQKW-MALVTOHRSA-N
Standard InCHI:  InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20-/m1/s1
Canonical SMILES:  O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)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
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 707.9 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 827.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2310.9 nM PubChem BioAssay data set
NPT888 Individual Protein 78 kDa glucose-regulated protein Homo sapiens Potency 10000 nM PubChem BioAssay data set

  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 NPC18044 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
1.0 High Similarity NPC132304
1.0 High Similarity NPC88890
1.0 High Similarity NPC177518
1.0 High Similarity NPC114365
1.0 High Similarity NPC18433
1.0 High Similarity NPC169089
1.0 High Similarity NPC154962
1.0 High Similarity NPC123070
0.9792 High Similarity NPC292803
0.9175 High Similarity NPC278028
0.9175 High Similarity NPC328180
0.8762 High Similarity NPC182185
0.875 High Similarity NPC220773
0.875 High Similarity NPC278693
0.8738 High Similarity NPC168890
0.8667 High Similarity NPC217041
0.8598 High Similarity NPC98870
0.8571 High Similarity NPC167044
0.8558 High Similarity NPC41674
0.8558 High Similarity NPC469441
0.8558 High Similarity NPC228311
0.8476 Intermediate Similarity NPC469788
0.8476 Intermediate Similarity NPC176756
0.8476 Intermediate Similarity NPC469787
0.8476 Intermediate Similarity NPC290247
0.8396 Intermediate Similarity NPC329876
0.8021 Intermediate Similarity NPC157328
0.8 Intermediate Similarity NPC162024
0.7981 Intermediate Similarity NPC274695
0.785 Intermediate Similarity NPC469350
0.7778 Intermediate Similarity NPC473701
0.7778 Intermediate Similarity NPC473526
0.7745 Intermediate Similarity NPC474699
0.77 Intermediate Similarity NPC31349
0.7692 Intermediate Similarity NPC470191
0.7632 Intermediate Similarity NPC470116
0.7632 Intermediate Similarity NPC470115
0.7624 Intermediate Similarity NPC470009
0.76 Intermediate Similarity NPC470657
0.7565 Intermediate Similarity NPC475490
0.7545 Intermediate Similarity NPC166079
0.7477 Intermediate Similarity NPC211087
0.7455 Intermediate Similarity NPC100078
0.7431 Intermediate Similarity NPC213528
0.7431 Intermediate Similarity NPC244969
0.7414 Intermediate Similarity NPC277583
0.7387 Intermediate Similarity NPC306776
0.736 Intermediate Similarity NPC224623
0.7353 Intermediate Similarity NPC314364
0.735 Intermediate Similarity NPC179429
0.7339 Intermediate Similarity NPC469351
0.7333 Intermediate Similarity NPC472238
0.7333 Intermediate Similarity NPC472237
0.7328 Intermediate Similarity NPC79193
0.7297 Intermediate Similarity NPC88469
0.7258 Intermediate Similarity NPC13071
0.7238 Intermediate Similarity NPC474065
0.7217 Intermediate Similarity NPC473062
0.72 Intermediate Similarity NPC212340
0.7182 Intermediate Similarity NPC478181
0.7177 Intermediate Similarity NPC172823
0.7165 Intermediate Similarity NPC470117
0.7165 Intermediate Similarity NPC475376
0.7156 Intermediate Similarity NPC253995
0.7131 Intermediate Similarity NPC186339
0.7115 Intermediate Similarity NPC33398
0.7109 Intermediate Similarity NPC256618
0.7109 Intermediate Similarity NPC219058
0.7097 Intermediate Similarity NPC11732
0.7083 Intermediate Similarity NPC125164
0.7073 Intermediate Similarity NPC144625
0.7059 Intermediate Similarity NPC473791
0.7041 Intermediate Similarity NPC70996
0.7041 Intermediate Similarity NPC83108
0.7041 Intermediate Similarity NPC214030
0.7037 Intermediate Similarity NPC215570
0.7027 Intermediate Similarity NPC259654
0.7027 Intermediate Similarity NPC298266
0.7027 Intermediate Similarity NPC178853
0.7019 Intermediate Similarity NPC51662
0.7018 Intermediate Similarity NPC203974
0.6992 Remote Similarity NPC1538
0.699 Remote Similarity NPC478111
0.6983 Remote Similarity NPC475463
0.6923 Remote Similarity NPC469824
0.6911 Remote Similarity NPC192309
0.6909 Remote Similarity NPC470632
0.6909 Remote Similarity NPC74466
0.6909 Remote Similarity NPC58267
0.6909 Remote Similarity NPC261372
0.6909 Remote Similarity NPC263674
0.6903 Remote Similarity NPC471253
0.6897 Remote Similarity NPC236753
0.6897 Remote Similarity NPC228190
0.6881 Remote Similarity NPC21897
0.6875 Remote Similarity NPC42206
0.6855 Remote Similarity NPC42747
0.6847 Remote Similarity NPC292775
0.6842 Remote Similarity NPC470167
0.6838 Remote Similarity NPC106760
0.6837 Remote Similarity NPC228411
0.6825 Remote Similarity NPC2757
0.6818 Remote Similarity NPC116683
0.6818 Remote Similarity NPC193785
0.6818 Remote Similarity NPC475765
0.6818 Remote Similarity NPC475785
0.6818 Remote Similarity NPC476728
0.6814 Remote Similarity NPC470172
0.681 Remote Similarity NPC117604
0.681 Remote Similarity NPC110701
0.6807 Remote Similarity NPC97002
0.6807 Remote Similarity NPC285086
0.68 Remote Similarity NPC475616
0.6796 Remote Similarity NPC474266
0.6789 Remote Similarity NPC206878
0.6783 Remote Similarity NPC215408
0.6783 Remote Similarity NPC127235
0.6759 Remote Similarity NPC469627
0.6757 Remote Similarity NPC471241
0.6757 Remote Similarity NPC472273
0.6754 Remote Similarity NPC107385
0.6754 Remote Similarity NPC329704
0.6754 Remote Similarity NPC473406
0.6752 Remote Similarity NPC227879
0.6752 Remote Similarity NPC208333
0.6746 Remote Similarity NPC273962
0.6741 Remote Similarity NPC471171
0.6735 Remote Similarity NPC477867
0.6731 Remote Similarity NPC291310
0.6726 Remote Similarity NPC471767
0.6726 Remote Similarity NPC67296
0.6726 Remote Similarity NPC216911
0.6724 Remote Similarity NPC197813
0.6724 Remote Similarity NPC80338
0.6724 Remote Similarity NPC148270
0.6699 Remote Similarity NPC475849
0.6698 Remote Similarity NPC475773
0.6697 Remote Similarity NPC475788
0.6697 Remote Similarity NPC35164
0.6695 Remote Similarity NPC193741
0.6695 Remote Similarity NPC98633
0.6667 Remote Similarity NPC471254
0.6667 Remote Similarity NPC474297
0.6667 Remote Similarity NPC250594
0.6667 Remote Similarity NPC49393
0.6667 Remote Similarity NPC475319
0.6667 Remote Similarity NPC145553
0.6667 Remote Similarity NPC102619
0.6667 Remote Similarity NPC65359
0.6667 Remote Similarity NPC224414
0.6667 Remote Similarity NPC469826
0.6667 Remote Similarity NPC179922
0.6667 Remote Similarity NPC319570
0.6667 Remote Similarity NPC472079
0.6667 Remote Similarity NPC92890
0.6667 Remote Similarity NPC202898
0.6642 Remote Similarity NPC194854
0.6642 Remote Similarity NPC48813
0.6639 Remote Similarity NPC474750
0.6639 Remote Similarity NPC472003
0.6638 Remote Similarity NPC474101
0.6638 Remote Similarity NPC170432
0.6638 Remote Similarity NPC44004
0.6637 Remote Similarity NPC476211
0.6637 Remote Similarity NPC476320
0.6636 Remote Similarity NPC221993
0.6636 Remote Similarity NPC217567
0.6636 Remote Similarity NPC76136
0.6636 Remote Similarity NPC329713
0.6636 Remote Similarity NPC470424
0.6633 Remote Similarity NPC248427
0.6614 Remote Similarity NPC104427
0.6612 Remote Similarity NPC300051
0.661 Remote Similarity NPC273002
0.661 Remote Similarity NPC94086
0.661 Remote Similarity NPC233433
0.661 Remote Similarity NPC473817
0.661 Remote Similarity NPC92297
0.661 Remote Similarity NPC220836
0.6609 Remote Similarity NPC37240
0.6609 Remote Similarity NPC329834
0.6609 Remote Similarity NPC473148
0.6607 Remote Similarity NPC304445
0.6607 Remote Similarity NPC471150
0.6607 Remote Similarity NPC236580
0.6606 Remote Similarity NPC475878
0.6606 Remote Similarity NPC235051
0.6602 Remote Similarity NPC216941
0.66 Remote Similarity NPC279575
0.6594 Remote Similarity NPC475462
0.6594 Remote Similarity NPC16729
0.6585 Remote Similarity NPC475401
0.6583 Remote Similarity NPC475851
0.6583 Remote Similarity NPC475924
0.6583 Remote Similarity NPC477489
0.6579 Remote Similarity NPC3488
0.6579 Remote Similarity NPC304624
0.6579 Remote Similarity NPC476230
0.6579 Remote Similarity NPC474053
0.6579 Remote Similarity NPC287539

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC18044 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
1.0 High Similarity NPD4057 Clinical (unspecified phase)
1.0 High Similarity NPD4056 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD1700 Approved
0.6696 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8293 Discontinued
0.6562 Remote Similarity NPD7078 Approved
0.6512 Remote Similarity NPD7736 Approved
0.6508 Remote Similarity NPD6370 Approved
0.6406 Remote Similarity NPD7492 Approved
0.6357 Remote Similarity NPD6616 Approved
0.6349 Remote Similarity NPD6059 Approved
0.6349 Remote Similarity NPD6054 Approved
0.6299 Remote Similarity NPD6015 Approved
0.6299 Remote Similarity NPD6016 Approved
0.625 Remote Similarity NPD5988 Approved
0.622 Remote Similarity NPD6319 Approved
0.6154 Remote Similarity NPD4802 Phase 2
0.6154 Remote Similarity NPD4238 Approved
0.6122 Remote Similarity NPD898 Approved
0.6122 Remote Similarity NPD896 Approved
0.6122 Remote Similarity NPD897 Approved
0.6111 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6102 Remote Similarity NPD8085 Approved
0.6102 Remote Similarity NPD8082 Approved
0.6102 Remote Similarity NPD8138 Approved
0.6102 Remote Similarity NPD8086 Approved
0.6102 Remote Similarity NPD8083 Approved
0.6102 Remote Similarity NPD8084 Approved
0.6102 Remote Similarity NPD8139 Approved
0.609 Remote Similarity NPD7319 Approved
0.605 Remote Similarity NPD8275 Approved
0.605 Remote Similarity NPD8276 Approved
0.6033 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6 Remote Similarity NPD8081 Approved
0.5985 Remote Similarity NPD7507 Approved
0.5965 Remote Similarity NPD8171 Discontinued
0.595 Remote Similarity NPD8393 Approved
0.5943 Remote Similarity NPD7329 Approved
0.59 Remote Similarity NPD229 Approved
0.5896 Remote Similarity NPD6033 Approved
0.5873 Remote Similarity NPD8133 Approved
0.5859 Remote Similarity NPD6009 Approved
0.5833 Remote Similarity NPD8328 Phase 3
0.5794 Remote Similarity NPD6882 Approved
0.5772 Remote Similarity NPD8140 Approved
0.5772 Remote Similarity NPD8307 Discontinued
0.5772 Remote Similarity NPD6412 Phase 2
0.5726 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5726 Remote Similarity NPD7320 Approved
0.5714 Remote Similarity NPD8961 Approved
0.5714 Remote Similarity NPD3702 Approved
0.5702 Remote Similarity NPD8301 Approved
0.5702 Remote Similarity NPD8300 Approved
0.5693 Remote Similarity NPD5956 Approved
0.5682 Remote Similarity NPD8274 Clinical (unspecified phase)
0.568 Remote Similarity NPD8306 Approved
0.568 Remote Similarity NPD6373 Approved
0.568 Remote Similarity NPD8305 Approved
0.568 Remote Similarity NPD6372 Approved
0.5673 Remote Similarity NPD3181 Approved
0.5669 Remote Similarity NPD8297 Approved
0.5657 Remote Similarity NPD7909 Approved
0.5639 Remote Similarity NPD8080 Discontinued
0.5636 Remote Similarity NPD6435 Approved
0.5635 Remote Similarity NPD6371 Approved
0.5635 Remote Similarity NPD8087 Discontinued
0.5625 Remote Similarity NPD4632 Approved
0.56 Remote Similarity NPD6686 Approved
0.56 Remote Similarity NPD9496 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   23817960
ChEMBL   CHEMBL1712596
ZINC  

Physicochemical Properties

Molecular Weight:  408.14
ALogP:  -0.745
MLogP:  2.67
XLogP:  1.176
# Rotatable Bonds:  7
Polar Surface Area:  128.59
# H-Bond Aceptor:  9
# H-Bond Donor:  2
# Rings:  6
# Heavy Atoms:  29

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs