Natural Product: NPC469788

Natural Product ID:  NPC469788
Common Name:   Schindilactone E
IUPAC Name:  
Synonyms:   Schindilactone E
Molecular Formula:   C30H38O11
Standard InCHIKey:  AQMGMOINJHLIQR-WPRAQEIRSA-N
Standard InCHI:  InChI=1S/C30H38O11/c1-12-17-20-19(13(2)23(35)37-20)39-30-22(34)18-14(31)9-15-24(3,4)40-29(36)10-16(32)38-28(15,29)11-27(18,41-30)8-7-25(5,21(12)33)26(17,30)6/h12-15,17-20,31,36H,7-11H2,1-6H3/t12-,13+,14+,15+,17-,18+,19-,20-,25-,26+,27+,28-,29-,30-/m1/s1
Canonical SMILES:  O=C1O[C@]23[C@](C1)(O)OC([C@@H]3C[C@@H]([C@@H]1[C@@]3(C2)CC[C@]2([C@]4([C@](O3)(C1=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]4[C@H](C2=O)C)C)C)O)(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
NPO8584 Schisandra arisanensis Species Schisandraceae Eukaryota fruits PMID[20536188]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT190 Organism Human herpesvirus 1 Human herpesvirus 1 Inhibition = 30 % 18077363

  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 NPC469788 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 NPC290247
1.0 High Similarity NPC469787
0.98 High Similarity NPC217041
0.9703 High Similarity NPC182185
0.9697 High Similarity NPC41674
0.9697 High Similarity NPC469441
0.9697 High Similarity NPC228311
0.9515 High Similarity NPC98870
0.9505 High Similarity NPC329876
0.9406 High Similarity NPC176756
0.9314 High Similarity NPC167044
0.9314 High Similarity NPC220773
0.9314 High Similarity NPC278693
0.93 High Similarity NPC469350
0.9118 High Similarity NPC168890
0.91 High Similarity NPC162024
0.89 High Similarity NPC274695
0.8476 Intermediate Similarity NPC18433
0.8476 Intermediate Similarity NPC114365
0.8476 Intermediate Similarity NPC88890
0.8476 Intermediate Similarity NPC169089
0.8476 Intermediate Similarity NPC177518
0.8476 Intermediate Similarity NPC154962
0.8476 Intermediate Similarity NPC18044
0.8476 Intermediate Similarity NPC132304
0.8476 Intermediate Similarity NPC123070
0.8348 Intermediate Similarity NPC186339
0.8286 Intermediate Similarity NPC292803
0.8136 Intermediate Similarity NPC11732
0.8077 Intermediate Similarity NPC278028
0.8077 Intermediate Similarity NPC328180
0.7951 Intermediate Similarity NPC224623
0.7934 Intermediate Similarity NPC469351
0.7881 Intermediate Similarity NPC1538
0.7798 Intermediate Similarity NPC473526
0.7798 Intermediate Similarity NPC473701
0.7797 Intermediate Similarity NPC192309
0.7739 Intermediate Similarity NPC475490
0.7723 Intermediate Similarity NPC314364
0.7705 Intermediate Similarity NPC13071
0.7647 Intermediate Similarity NPC470009
0.7623 Intermediate Similarity NPC172823
0.7583 Intermediate Similarity NPC42747
0.7521 Intermediate Similarity NPC144625
0.7479 Intermediate Similarity NPC147635
0.7479 Intermediate Similarity NPC163693
0.7426 Intermediate Similarity NPC473791
0.7411 Intermediate Similarity NPC166079
0.7379 Intermediate Similarity NPC51662
0.7364 Intermediate Similarity NPC478181
0.7339 Intermediate Similarity NPC211087
0.7321 Intermediate Similarity NPC100078
0.7304 Intermediate Similarity NPC475463
0.7297 Intermediate Similarity NPC244969
0.7297 Intermediate Similarity NPC213528
0.7257 Intermediate Similarity NPC306776
0.7248 Intermediate Similarity NPC74466
0.7222 Intermediate Similarity NPC470191
0.7203 Intermediate Similarity NPC470115
0.7203 Intermediate Similarity NPC470116
0.7196 Intermediate Similarity NPC472238
0.7196 Intermediate Similarity NPC472237
0.7157 Intermediate Similarity NPC157328
0.7157 Intermediate Similarity NPC474266
0.713 Intermediate Similarity NPC76136
0.713 Intermediate Similarity NPC329713
0.713 Intermediate Similarity NPC217567
0.7115 Intermediate Similarity NPC470657
0.7094 Intermediate Similarity NPC473062
0.7091 Intermediate Similarity NPC470632
0.7083 Intermediate Similarity NPC179429
0.7059 Intermediate Similarity NPC475849
0.7059 Intermediate Similarity NPC79193
0.7054 Intermediate Similarity NPC178853
0.7048 Intermediate Similarity NPC31349
0.7043 Intermediate Similarity NPC203974
0.7041 Intermediate Similarity NPC179922
0.7027 Intermediate Similarity NPC253995
0.7019 Intermediate Similarity NPC478111
0.7018 Intermediate Similarity NPC88469
0.7 Intermediate Similarity NPC475616
0.6991 Remote Similarity NPC470172
0.6991 Remote Similarity NPC471254
0.6972 Remote Similarity NPC470424
0.6961 Remote Similarity NPC216941
0.6952 Remote Similarity NPC476717
0.6944 Remote Similarity NPC474699
0.6939 Remote Similarity NPC215030
0.6939 Remote Similarity NPC477867
0.6939 Remote Similarity NPC125164
0.6937 Remote Similarity NPC263674
0.6937 Remote Similarity NPC261372
0.6937 Remote Similarity NPC58267
0.693 Remote Similarity NPC471253
0.693 Remote Similarity NPC473406
0.6929 Remote Similarity NPC188291
0.6923 Remote Similarity NPC228190
0.6923 Remote Similarity NPC236753
0.6911 Remote Similarity NPC329008
0.6911 Remote Similarity NPC317635
0.69 Remote Similarity NPC474003
0.6869 Remote Similarity NPC228411
0.686 Remote Similarity NPC277583
0.6852 Remote Similarity NPC477444
0.6852 Remote Similarity NPC477442
0.6852 Remote Similarity NPC477433
0.6847 Remote Similarity NPC476728
0.6847 Remote Similarity NPC193785
0.6833 Remote Similarity NPC97002
0.6818 Remote Similarity NPC247877
0.6818 Remote Similarity NPC206878
0.6818 Remote Similarity NPC309127
0.6792 Remote Similarity NPC92139
0.6789 Remote Similarity NPC469627
0.6789 Remote Similarity NPC474065
0.6786 Remote Similarity NPC472273
0.6783 Remote Similarity NPC473148
0.678 Remote Similarity NPC469825
0.6777 Remote Similarity NPC308858
0.6777 Remote Similarity NPC475537
0.6769 Remote Similarity NPC100390
0.6769 Remote Similarity NPC254614
0.6759 Remote Similarity NPC477440
0.6759 Remote Similarity NPC200580
0.6759 Remote Similarity NPC477443
0.6757 Remote Similarity NPC215570
0.6757 Remote Similarity NPC287354
0.6757 Remote Similarity NPC62407
0.6754 Remote Similarity NPC298266
0.6754 Remote Similarity NPC259654
0.6754 Remote Similarity NPC67296
0.6754 Remote Similarity NPC474053
0.6754 Remote Similarity NPC304624
0.6735 Remote Similarity NPC470243
0.6733 Remote Similarity NPC83108
0.6733 Remote Similarity NPC214030
0.6731 Remote Similarity NPC148740
0.6731 Remote Similarity NPC212340
0.6731 Remote Similarity NPC102156
0.6729 Remote Similarity NPC239938
0.6727 Remote Similarity NPC475788
0.6724 Remote Similarity NPC470167
0.6719 Remote Similarity NPC2757
0.6698 Remote Similarity NPC51267
0.6697 Remote Similarity NPC65359
0.6696 Remote Similarity NPC475765
0.6696 Remote Similarity NPC116683
0.6696 Remote Similarity NPC476009
0.6696 Remote Similarity NPC475785
0.6696 Remote Similarity NPC474297
0.6695 Remote Similarity NPC224414
0.6695 Remote Similarity NPC469826
0.6667 Remote Similarity NPC475376
0.6667 Remote Similarity NPC469824
0.6667 Remote Similarity NPC215408
0.6667 Remote Similarity NPC53158
0.6667 Remote Similarity NPC471221
0.6667 Remote Similarity NPC470117
0.664 Remote Similarity NPC142882
0.664 Remote Similarity NPC476849
0.6639 Remote Similarity NPC227879
0.6639 Remote Similarity NPC208333
0.6638 Remote Similarity NPC34562
0.6637 Remote Similarity NPC304445
0.6637 Remote Similarity NPC236580
0.6636 Remote Similarity NPC216137
0.6617 Remote Similarity NPC256618
0.6617 Remote Similarity NPC219058
0.6615 Remote Similarity NPC264192
0.6612 Remote Similarity NPC471570
0.6612 Remote Similarity NPC312498
0.6612 Remote Similarity NPC473849
0.6607 Remote Similarity NPC475900
0.6607 Remote Similarity NPC305808
0.6607 Remote Similarity NPC322188
0.6604 Remote Similarity NPC115995
0.6585 Remote Similarity NPC213084
0.6585 Remote Similarity NPC190185
0.6583 Remote Similarity NPC106760
0.6583 Remote Similarity NPC470622
0.6581 Remote Similarity NPC469629
0.6577 Remote Similarity NPC161035
0.6574 Remote Similarity NPC475773
0.6571 Remote Similarity NPC311642
0.6571 Remote Similarity NPC100366
0.6571 Remote Similarity NPC164289
0.6571 Remote Similarity NPC242771
0.6569 Remote Similarity NPC70996
0.6569 Remote Similarity NPC188793
0.656 Remote Similarity NPC258592
0.656 Remote Similarity NPC319570
0.656 Remote Similarity NPC178548
0.6557 Remote Similarity NPC209058
0.6555 Remote Similarity NPC475319
0.6555 Remote Similarity NPC202898
0.6555 Remote Similarity NPC92890
0.6555 Remote Similarity NPC472079
0.6552 Remote Similarity NPC80144
0.6542 Remote Similarity NPC473350
0.6542 Remote Similarity NPC476715

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469788 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
0.8476 Intermediate Similarity NPD4057 Clinical (unspecified phase)
0.8476 Intermediate Similarity NPD4056 Clinical (unspecified phase)
0.6903 Remote Similarity NPD1700 Approved
0.6581 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6346 Remote Similarity NPD4238 Approved
0.6346 Remote Similarity NPD4802 Phase 2
0.6336 Remote Similarity NPD7078 Approved
0.6308 Remote Similarity NPD7492 Approved
0.6271 Remote Similarity NPD8085 Approved
0.6271 Remote Similarity NPD8083 Approved
0.6271 Remote Similarity NPD8139 Approved
0.6271 Remote Similarity NPD8086 Approved
0.6271 Remote Similarity NPD8082 Approved
0.6271 Remote Similarity NPD8138 Approved
0.6271 Remote Similarity NPD8084 Approved
0.626 Remote Similarity NPD6616 Approved
0.625 Remote Similarity NPD6059 Approved
0.625 Remote Similarity NPD6054 Approved
0.6218 Remote Similarity NPD8276 Approved
0.6218 Remote Similarity NPD8275 Approved
0.6212 Remote Similarity NPD8293 Discontinued
0.6202 Remote Similarity NPD8267 Approved
0.6202 Remote Similarity NPD8269 Approved
0.6202 Remote Similarity NPD8268 Approved
0.6202 Remote Similarity NPD8266 Approved
0.6167 Remote Similarity NPD8081 Approved
0.6165 Remote Similarity NPD7736 Approved
0.6154 Remote Similarity NPD6370 Approved
0.6148 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6142 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6116 Remote Similarity NPD8393 Approved
0.6077 Remote Similarity NPD6015 Approved
0.6077 Remote Similarity NPD6016 Approved
0.6066 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6031 Remote Similarity NPD5988 Approved
0.6 Remote Similarity NPD898 Approved
0.6 Remote Similarity NPD897 Approved
0.6 Remote Similarity NPD6319 Approved
0.6 Remote Similarity NPD896 Approved
0.5985 Remote Similarity NPD8328 Phase 3
0.5981 Remote Similarity NPD7329 Approved
0.592 Remote Similarity NPD6371 Approved
0.5882 Remote Similarity NPD7319 Approved
0.5868 Remote Similarity NPD8300 Approved
0.5868 Remote Similarity NPD8301 Approved
0.5833 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5827 Remote Similarity NPD6882 Approved
0.5812 Remote Similarity NPD5282 Discontinued
0.5809 Remote Similarity NPD6033 Approved
0.5806 Remote Similarity NPD8307 Discontinued
0.5806 Remote Similarity NPD8140 Approved
0.5789 Remote Similarity NPD8080 Discontinued
0.5784 Remote Similarity NPD229 Approved
0.5781 Remote Similarity NPD8133 Approved
0.5778 Remote Similarity NPD7507 Approved
0.5769 Remote Similarity NPD6009 Approved
0.5766 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5766 Remote Similarity NPD3669 Approved
0.5748 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5727 Remote Similarity NPD1779 Approved
0.5727 Remote Similarity NPD1780 Approved
0.5726 Remote Similarity NPD8171 Discontinued
0.5714 Remote Similarity NPD6921 Approved
0.5714 Remote Similarity NPD3181 Approved
0.5714 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8305 Approved
0.5714 Remote Similarity NPD8306 Approved
0.5714 Remote Similarity NPD6372 Approved
0.5714 Remote Similarity NPD6373 Approved
0.5703 Remote Similarity NPD8297 Approved
0.57 Remote Similarity NPD7909 Approved
0.568 Remote Similarity NPD6412 Phase 2
0.5669 Remote Similarity NPD8087 Discontinued
0.5635 Remote Similarity NPD7320 Approved
0.5635 Remote Similarity NPD6686 Approved
0.563 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5625 Remote Similarity NPD6649 Approved
0.5625 Remote Similarity NPD6650 Approved
0.5607 Remote Similarity NPD3702 Approved
0.56 Remote Similarity NPD6402 Approved
0.56 Remote Similarity NPD5739 Approved
0.56 Remote Similarity NPD8961 Approved
0.56 Remote Similarity NPD6675 Approved
0.56 Remote Similarity NPD7128 Approved

Structure

External Identifiers

PubChem CID   49799383
ChEMBL   CHEMBL1171985
ZINC  

Physicochemical Properties

Molecular Weight:  574.24
ALogP:  -0.8599
MLogP:  3.55
XLogP:  -0.429
# Rotatable Bonds:  8
Polar Surface Area:  154.89
# H-Bond Aceptor:  11
# H-Bond Donor:  2
# Rings:  8
# Heavy Atoms:  41

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