Natural Product: NPC98870

Natural Product ID:  NPC98870
Common Name:   Schisandilactone J
IUPAC Name:  
Synonyms:   Schisandilactone J
Molecular Formula:   C29H34O13
Standard InCHIKey:  OUQYRJUFEBJOFR-DLYPHWOPSA-N
Standard InCHI:  InChI=1S/C29H34O13/c1-11-16-17(37-18(11)32)27(36)19-22(2,20(33)24(27,4)35)5-6-25-9-26-12(23(3,10-30)38-13(26)8-15(31)40-26)7-14-28(25,39-14)21(34)29(19,41-16)42-25/h11-14,16-17,19,30,35-36H,5-10H2,1-4H3/t11-,12-,13+,14-,16+,17-,19+,22-,23-,24-,25-,26+,27-,28+,29-/m0/s1
Canonical SMILES:  OC[C@]1(C)O[C@H]2[C@@]3([C@H]1C[C@@H]1O[C@@]41[C@@]1(C3)CC[C@]3([C@H]5[C@@](C4=O)(O1)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@@]5(O)[C@@](C3=O)(C)O)C)OC(=O)C2
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
NPO7850 Schisandra propinqua Species Schisandraceae Eukaryota UNPD*
NPO7128 Cynthia savignyi NA NA NA UNPD*
NPO6903 Lecanora straminea Species Lecanoraceae Eukaryota UNPD*
NPO7374 Seseli montanum Species Apiaceae Eukaryota UNPD*
NPO11167 Prunus ssiori Species Rosaceae Eukaryota UNPD*
NPO9834 Veronica austriaca Species Plantaginaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 100000 nM 20681569
NPT139 Cell Line HT-29 Homo sapiens IC50 > 100000 nM 20681569
NPT111 Cell Line K562 Homo sapiens IC50 > 100000 nM 20681569

  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 NPC98870 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
0.9806 High Similarity NPC182185
0.9709 High Similarity NPC217041
0.9515 High Similarity NPC469787
0.9515 High Similarity NPC290247
0.9515 High Similarity NPC469788
0.9423 High Similarity NPC278693
0.9423 High Similarity NPC167044
0.9423 High Similarity NPC220773
0.9423 High Similarity NPC329876
0.9327 High Similarity NPC176756
0.9231 High Similarity NPC469441
0.9231 High Similarity NPC228311
0.9231 High Similarity NPC41674
0.9231 High Similarity NPC168890
0.9223 High Similarity NPC469350
0.8667 High Similarity NPC162024
0.8654 High Similarity NPC274695
0.8598 High Similarity NPC114365
0.8598 High Similarity NPC132304
0.8598 High Similarity NPC177518
0.8598 High Similarity NPC169089
0.8598 High Similarity NPC123070
0.8598 High Similarity NPC154962
0.8598 High Similarity NPC18433
0.8598 High Similarity NPC88890
0.8598 High Similarity NPC18044
0.8411 Intermediate Similarity NPC292803
0.8065 Intermediate Similarity NPC224623
0.8049 Intermediate Similarity NPC469351
0.8037 Intermediate Similarity NPC328180
0.8037 Intermediate Similarity NPC278028
0.8 Intermediate Similarity NPC186339
0.7823 Intermediate Similarity NPC13071
0.7805 Intermediate Similarity NPC11732
0.7768 Intermediate Similarity NPC473526
0.7768 Intermediate Similarity NPC473701
0.7712 Intermediate Similarity NPC475490
0.7685 Intermediate Similarity NPC470191
0.7627 Intermediate Similarity NPC470116
0.7627 Intermediate Similarity NPC470115
0.7619 Intermediate Similarity NPC470009
0.76 Intermediate Similarity NPC172823
0.7561 Intermediate Similarity NPC1538
0.75 Intermediate Similarity NPC144625
0.748 Intermediate Similarity NPC192309
0.7407 Intermediate Similarity NPC474699
0.7391 Intermediate Similarity NPC166079
0.7358 Intermediate Similarity NPC314364
0.7321 Intermediate Similarity NPC211087
0.7304 Intermediate Similarity NPC100078
0.7281 Intermediate Similarity NPC213528
0.7281 Intermediate Similarity NPC244969
0.728 Intermediate Similarity NPC42747
0.7241 Intermediate Similarity NPC306776
0.7227 Intermediate Similarity NPC473062
0.7212 Intermediate Similarity NPC212340
0.7196 Intermediate Similarity NPC31349
0.7193 Intermediate Similarity NPC178853
0.7182 Intermediate Similarity NPC472238
0.7182 Intermediate Similarity NPC472237
0.7177 Intermediate Similarity NPC147635
0.7177 Intermediate Similarity NPC163693
0.7143 Intermediate Similarity NPC475463
0.7143 Intermediate Similarity NPC157328
0.7117 Intermediate Similarity NPC329713
0.7117 Intermediate Similarity NPC217567
0.7117 Intermediate Similarity NPC76136
0.7107 Intermediate Similarity NPC97002
0.7103 Intermediate Similarity NPC470657
0.7075 Intermediate Similarity NPC473791
0.7073 Intermediate Similarity NPC179429
0.7049 Intermediate Similarity NPC79193
0.7045 Intermediate Similarity NPC475376
0.7043 Intermediate Similarity NPC478181
0.7037 Intermediate Similarity NPC51662
0.7018 Intermediate Similarity NPC253995
0.7009 Intermediate Similarity NPC88469
0.6992 Remote Similarity NPC256618
0.6992 Remote Similarity NPC219058
0.6983 Remote Similarity NPC470172
0.6981 Remote Similarity NPC474266
0.6964 Remote Similarity NPC470424
0.693 Remote Similarity NPC74466
0.693 Remote Similarity NPC263674
0.693 Remote Similarity NPC58267
0.693 Remote Similarity NPC261372
0.6923 Remote Similarity NPC473406
0.6923 Remote Similarity NPC471253
0.6917 Remote Similarity NPC227879
0.6917 Remote Similarity NPC208333
0.6905 Remote Similarity NPC329008
0.6905 Remote Similarity NPC142882
0.6905 Remote Similarity NPC317635
0.6897 Remote Similarity NPC259654
0.6897 Remote Similarity NPC298266
0.6893 Remote Similarity NPC83108
0.6893 Remote Similarity NPC214030
0.6887 Remote Similarity NPC475849
0.6855 Remote Similarity NPC277583
0.6842 Remote Similarity NPC476728
0.6814 Remote Similarity NPC206878
0.6807 Remote Similarity NPC474101
0.6807 Remote Similarity NPC44004
0.6792 Remote Similarity NPC216941
0.6791 Remote Similarity NPC470117
0.6786 Remote Similarity NPC469627
0.6786 Remote Similarity NPC474065
0.6783 Remote Similarity NPC470632
0.6767 Remote Similarity NPC42206
0.6754 Remote Similarity NPC215570
0.6752 Remote Similarity NPC471767
0.6752 Remote Similarity NPC474053
0.6752 Remote Similarity NPC304624
0.675 Remote Similarity NPC203974
0.6748 Remote Similarity NPC477489
0.6723 Remote Similarity NPC470167
0.6718 Remote Similarity NPC2757
0.6699 Remote Similarity NPC179922
0.6697 Remote Similarity NPC478111
0.6696 Remote Similarity NPC116683
0.6696 Remote Similarity NPC65359
0.6695 Remote Similarity NPC250594
0.6695 Remote Similarity NPC471254
0.6694 Remote Similarity NPC117604
0.6694 Remote Similarity NPC472079
0.6692 Remote Similarity NPC473838
0.6692 Remote Similarity NPC475389
0.6667 Remote Similarity NPC469824
0.6667 Remote Similarity NPC215408
0.6667 Remote Similarity NPC475616
0.6667 Remote Similarity NPC471234
0.6667 Remote Similarity NPC188291
0.6667 Remote Similarity NPC470423
0.6639 Remote Similarity NPC473148
0.6639 Remote Similarity NPC236753
0.6639 Remote Similarity NPC34562
0.6639 Remote Similarity NPC228190
0.6636 Remote Similarity NPC476717
0.6614 Remote Similarity NPC475401
0.6613 Remote Similarity NPC471570
0.661 Remote Similarity NPC67296
0.6609 Remote Similarity NPC305808
0.6602 Remote Similarity NPC215030
0.6602 Remote Similarity NPC477867
0.6602 Remote Similarity NPC125164
0.6585 Remote Similarity NPC106760
0.6583 Remote Similarity NPC469629
0.6581 Remote Similarity NPC476294
0.6579 Remote Similarity NPC161035
0.6579 Remote Similarity NPC228700
0.6579 Remote Similarity NPC475788
0.6571 Remote Similarity NPC70996
0.6571 Remote Similarity NPC474003
0.6562 Remote Similarity NPC477092
0.6562 Remote Similarity NPC319570
0.6557 Remote Similarity NPC475319
0.6557 Remote Similarity NPC202898
0.6557 Remote Similarity NPC92890
0.6552 Remote Similarity NPC193785
0.6552 Remote Similarity NPC474297
0.6549 Remote Similarity NPC477444
0.6549 Remote Similarity NPC48813
0.6549 Remote Similarity NPC477442
0.6549 Remote Similarity NPC477433
0.6549 Remote Similarity NPC194854
0.6541 Remote Similarity NPC476091
0.6541 Remote Similarity NPC476078
0.6538 Remote Similarity NPC228411
0.6535 Remote Similarity NPC475238
0.6535 Remote Similarity NPC475305
0.6525 Remote Similarity NPC471381
0.6525 Remote Similarity NPC186861
0.6522 Remote Similarity NPC309127
0.6522 Remote Similarity NPC247877
0.6519 Remote Similarity NPC33378
0.6519 Remote Similarity NPC254146
0.6519 Remote Similarity NPC100390
0.6519 Remote Similarity NPC6274
0.6519 Remote Similarity NPC254614
0.6518 Remote Similarity NPC191221
0.6518 Remote Similarity NPC33398
0.6515 Remote Similarity NPC273962
0.6515 Remote Similarity NPC104427
0.6515 Remote Similarity NPC198714
0.6514 Remote Similarity NPC472847
0.6508 Remote Similarity NPC475537
0.6508 Remote Similarity NPC308858
0.6504 Remote Similarity NPC473817
0.6504 Remote Similarity NPC220836
0.6504 Remote Similarity NPC273002
0.6504 Remote Similarity NPC94086
0.6504 Remote Similarity NPC469825
0.6504 Remote Similarity NPC92297
0.6504 Remote Similarity NPC233433
0.6503 Remote Similarity NPC475462
0.6503 Remote Similarity NPC16729
0.65 Remote Similarity NPC107385
0.6496 Remote Similarity NPC471241
0.6496 Remote Similarity NPC304445
0.6496 Remote Similarity NPC472273

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98870 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
0.8598 High Similarity NPD4056 Clinical (unspecified phase)
0.8598 High Similarity NPD4057 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD1700 Approved
0.6583 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6466 Remote Similarity NPD7078 Approved
0.6439 Remote Similarity NPD7492 Approved
0.6391 Remote Similarity NPD6616 Approved
0.6385 Remote Similarity NPD6054 Approved
0.6385 Remote Similarity NPD6059 Approved
0.6355 Remote Similarity NPD4238 Approved
0.6355 Remote Similarity NPD4802 Phase 2
0.6343 Remote Similarity NPD8293 Discontinued
0.6296 Remote Similarity NPD7736 Approved
0.6288 Remote Similarity NPD6370 Approved
0.6212 Remote Similarity NPD6016 Approved
0.6212 Remote Similarity NPD6015 Approved
0.6165 Remote Similarity NPD5988 Approved
0.6136 Remote Similarity NPD6319 Approved
0.608 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6063 Remote Similarity NPD6371 Approved
0.6016 Remote Similarity NPD8138 Approved
0.6016 Remote Similarity NPD8083 Approved
0.6016 Remote Similarity NPD8139 Approved
0.6016 Remote Similarity NPD8085 Approved
0.6016 Remote Similarity NPD8084 Approved
0.6016 Remote Similarity NPD8086 Approved
0.6016 Remote Similarity NPD8082 Approved
0.597 Remote Similarity NPD8266 Approved
0.597 Remote Similarity NPD8269 Approved
0.597 Remote Similarity NPD8267 Approved
0.597 Remote Similarity NPD8268 Approved
0.5968 Remote Similarity NPD8276 Approved
0.5968 Remote Similarity NPD8275 Approved
0.5942 Remote Similarity NPD6033 Approved
0.592 Remote Similarity NPD8081 Approved
0.5909 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5906 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5899 Remote Similarity NPD7319 Approved
0.5887 Remote Similarity NPD8301 Approved
0.5887 Remote Similarity NPD8300 Approved
0.5873 Remote Similarity NPD8393 Approved
0.5846 Remote Similarity NPD6882 Approved
0.5797 Remote Similarity NPD7507 Approved
0.5789 Remote Similarity NPD6009 Approved
0.5766 Remote Similarity NPD8328 Phase 3
0.575 Remote Similarity NPD8171 Discontinued
0.5736 Remote Similarity NPD6372 Approved
0.5736 Remote Similarity NPD6373 Approved
0.5725 Remote Similarity NPD8297 Approved
0.5714 Remote Similarity NPD897 Approved
0.5714 Remote Similarity NPD898 Approved
0.5714 Remote Similarity NPD896 Approved
0.5714 Remote Similarity NPD7329 Approved
0.5703 Remote Similarity NPD6412 Phase 2
0.5682 Remote Similarity NPD8133 Approved
0.5659 Remote Similarity NPD7320 Approved
0.5649 Remote Similarity NPD6650 Approved
0.5649 Remote Similarity NPD6649 Approved
0.5636 Remote Similarity NPD3702 Approved
0.5634 Remote Similarity NPD5956 Approved
0.5625 Remote Similarity NPD5739 Approved
0.5625 Remote Similarity NPD6402 Approved
0.5625 Remote Similarity NPD6675 Approved
0.5625 Remote Similarity NPD7128 Approved
0.562 Remote Similarity NPD8274 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46918921
ChEMBL   CHEMBL1215359
ZINC  

Physicochemical Properties

Molecular Weight:  590.20
ALogP:  -2.8101
MLogP:  3.22
XLogP:  -2.306
# Rotatable Bonds:  8
Polar Surface Area:  187.65
# H-Bond Aceptor:  13
# H-Bond Donor:  3
# Rings:  9
# Heavy Atoms:  42

Download Data

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Similar NPs/Drugs