Natural Product: NPC168890

Natural Product ID:  NPC168890
Common Name:   Schisandilactone B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H38O11
Standard InCHIKey:  KLEFSWRGNXXFGS-DFLOIKATSA-N
Standard InCHI:  InChI=1S/C29H38O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,23,30,34-35H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17-,18+,19+,20+,23+,25+,26-,27+,28-,29+/m1/s1
Canonical SMILES:  O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@@H]([C@](O1)(C(=O)[C@@H]4[C@H](C[C@H]3C(O2)(C)C)O)O)[C@@H]1[C@@]([C@H]5O)(C)O[C@@H]2[C@H]1OC(=O)[C@@H]2C)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
NPO6903 Lecanora straminea Species Lecanoraceae Eukaryota UNPD*
NPO9834 Veronica austriaca Species Plantaginaceae Eukaryota UNPD*
NPO11167 Prunus ssiori Species Rosaceae Eukaryota UNPD*
NPO7850 Schisandra propinqua Species Schisandraceae Eukaryota UNPD*
NPO7128 Cynthia savignyi NA NA NA UNPD*
NPO7374 Seseli montanum Species Apiaceae 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 NPC168890 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
0.9798 High Similarity NPC278693
0.9798 High Similarity NPC220773
0.9412 High Similarity NPC182185
0.9406 High Similarity NPC167044
0.94 High Similarity NPC228311
0.94 High Similarity NPC41674
0.94 High Similarity NPC469441
0.9314 High Similarity NPC217041
0.9307 High Similarity NPC176756
0.9231 High Similarity NPC98870
0.9216 High Similarity NPC329876
0.9118 High Similarity NPC469787
0.9118 High Similarity NPC290247
0.9118 High Similarity NPC469788
0.899 High Similarity NPC274695
0.8738 High Similarity NPC114365
0.8738 High Similarity NPC88890
0.8738 High Similarity NPC18433
0.8738 High Similarity NPC169089
0.8738 High Similarity NPC18044
0.8738 High Similarity NPC123070
0.8738 High Similarity NPC132304
0.8738 High Similarity NPC154962
0.8738 High Similarity NPC177518
0.8544 High Similarity NPC292803
0.8462 Intermediate Similarity NPC469350
0.8269 Intermediate Similarity NPC162024
0.8155 Intermediate Similarity NPC278028
0.8155 Intermediate Similarity NPC328180
0.8037 Intermediate Similarity NPC473526
0.8037 Intermediate Similarity NPC473701
0.7917 Intermediate Similarity NPC13071
0.7881 Intermediate Similarity NPC144625
0.7869 Intermediate Similarity NPC224623
0.7788 Intermediate Similarity NPC470191
0.7736 Intermediate Similarity NPC211087
0.7705 Intermediate Similarity NPC469351
0.7652 Intermediate Similarity NPC475490
0.7647 Intermediate Similarity NPC1538
0.7647 Intermediate Similarity NPC186339
0.7576 Intermediate Similarity NPC157328
0.7563 Intermediate Similarity NPC192309
0.7549 Intermediate Similarity NPC470009
0.7541 Intermediate Similarity NPC172823
0.75 Intermediate Similarity NPC474699
0.7477 Intermediate Similarity NPC166079
0.7459 Intermediate Similarity NPC11732
0.7414 Intermediate Similarity NPC470116
0.7414 Intermediate Similarity NPC470115
0.7387 Intermediate Similarity NPC100078
0.7368 Intermediate Similarity NPC475463
0.7364 Intermediate Similarity NPC213528
0.7364 Intermediate Similarity NPC244969
0.7358 Intermediate Similarity NPC217567
0.7358 Intermediate Similarity NPC76136
0.7358 Intermediate Similarity NPC329713
0.7355 Intermediate Similarity NPC42747
0.7327 Intermediate Similarity NPC473791
0.7321 Intermediate Similarity NPC306776
0.73 Intermediate Similarity NPC212340
0.7282 Intermediate Similarity NPC314364
0.7264 Intermediate Similarity NPC472237
0.7264 Intermediate Similarity NPC472238
0.7196 Intermediate Similarity NPC470424
0.7117 Intermediate Similarity NPC178853
0.7115 Intermediate Similarity NPC31349
0.7113 Intermediate Similarity NPC179922
0.7091 Intermediate Similarity NPC253995
0.708 Intermediate Similarity NPC88469
0.7071 Intermediate Similarity NPC475616
0.7054 Intermediate Similarity NPC470172
0.7037 Intermediate Similarity NPC206878
0.7019 Intermediate Similarity NPC470657
0.701 Intermediate Similarity NPC125164
0.701 Intermediate Similarity NPC215030
0.7009 Intermediate Similarity NPC474065
0.7009 Intermediate Similarity NPC473062
0.7 Intermediate Similarity NPC179429
0.6991 Remote Similarity NPC473406
0.6991 Remote Similarity NPC471253
0.6975 Remote Similarity NPC79193
0.697 Remote Similarity NPC83108
0.697 Remote Similarity NPC214030
0.6964 Remote Similarity NPC298266
0.6964 Remote Similarity NPC259654
0.6952 Remote Similarity NPC51662
0.6944 Remote Similarity NPC475788
0.6939 Remote Similarity NPC228411
0.6909 Remote Similarity NPC476728
0.6909 Remote Similarity NPC116683
0.6891 Remote Similarity NPC97002
0.687 Remote Similarity NPC44004
0.686 Remote Similarity NPC475238
0.6857 Remote Similarity NPC476717
0.6852 Remote Similarity NPC469627
0.6847 Remote Similarity NPC261372
0.6847 Remote Similarity NPC263674
0.6847 Remote Similarity NPC58267
0.6847 Remote Similarity NPC311904
0.6829 Remote Similarity NPC163693
0.6829 Remote Similarity NPC147635
0.6814 Remote Similarity NPC471767
0.6804 Remote Similarity NPC470243
0.6777 Remote Similarity NPC277583
0.6762 Remote Similarity NPC478111
0.6759 Remote Similarity NPC477442
0.6759 Remote Similarity NPC65359
0.6759 Remote Similarity NPC477433
0.6759 Remote Similarity NPC477444
0.6757 Remote Similarity NPC476009
0.6757 Remote Similarity NPC91771
0.6757 Remote Similarity NPC142529
0.6757 Remote Similarity NPC126156
0.6754 Remote Similarity NPC250594
0.6754 Remote Similarity NPC471254
0.6754 Remote Similarity NPC49393
0.6752 Remote Similarity NPC117604
0.6731 Remote Similarity NPC474266
0.6729 Remote Similarity NPC53158
0.6727 Remote Similarity NPC470423
0.6724 Remote Similarity NPC474101
0.6718 Remote Similarity NPC475376
0.6718 Remote Similarity NPC470117
0.6698 Remote Similarity NPC92139
0.6698 Remote Similarity NPC243746
0.6696 Remote Similarity NPC474313
0.6696 Remote Similarity NPC471150
0.6695 Remote Similarity NPC475588
0.6667 Remote Similarity NPC478181
0.6667 Remote Similarity NPC474053
0.6667 Remote Similarity NPC477440
0.6667 Remote Similarity NPC287354
0.6667 Remote Similarity NPC477867
0.6667 Remote Similarity NPC477443
0.6667 Remote Similarity NPC304624
0.6667 Remote Similarity NPC163228
0.6667 Remote Similarity NPC256618
0.6667 Remote Similarity NPC219058
0.6667 Remote Similarity NPC475401
0.6667 Remote Similarity NPC203974
0.6667 Remote Similarity NPC215570
0.6667 Remote Similarity NPC291310
0.6667 Remote Similarity NPC475900
0.6667 Remote Similarity NPC129992
0.6667 Remote Similarity NPC62407
0.6641 Remote Similarity NPC2757
0.6638 Remote Similarity NPC470167
0.6636 Remote Similarity NPC239938
0.6636 Remote Similarity NPC476189
0.6635 Remote Similarity NPC475849
0.6635 Remote Similarity NPC102156
0.6635 Remote Similarity NPC148740
0.6634 Remote Similarity NPC474003
0.6613 Remote Similarity NPC477092
0.6612 Remote Similarity NPC209058
0.6609 Remote Similarity NPC105725
0.6607 Remote Similarity NPC193785
0.6585 Remote Similarity NPC475305
0.6583 Remote Similarity NPC287311
0.6583 Remote Similarity NPC469824
0.6581 Remote Similarity NPC291643
0.6581 Remote Similarity NPC252234
0.6581 Remote Similarity NPC215408
0.6579 Remote Similarity NPC471381
0.6579 Remote Similarity NPC186861
0.6577 Remote Similarity NPC473331
0.6574 Remote Similarity NPC33398
0.6574 Remote Similarity NPC471221
0.6566 Remote Similarity NPC473775
0.6566 Remote Similarity NPC474100
0.6566 Remote Similarity NPC473699
0.6566 Remote Similarity NPC475260
0.6566 Remote Similarity NPC51249
0.6566 Remote Similarity NPC475232
0.656 Remote Similarity NPC142882
0.656 Remote Similarity NPC329008
0.656 Remote Similarity NPC317635
0.6557 Remote Similarity NPC300051
0.6557 Remote Similarity NPC308858
0.6557 Remote Similarity NPC471382
0.6557 Remote Similarity NPC475537
0.6555 Remote Similarity NPC236753
0.6555 Remote Similarity NPC227879
0.6555 Remote Similarity NPC208333
0.6555 Remote Similarity NPC228190
0.6552 Remote Similarity NPC473148
0.6549 Remote Similarity NPC74466
0.6549 Remote Similarity NPC471241
0.6549 Remote Similarity NPC470632
0.6545 Remote Similarity NPC216137
0.6538 Remote Similarity NPC216941
0.6532 Remote Similarity NPC161060
0.6525 Remote Similarity NPC204884
0.6522 Remote Similarity NPC171759
0.6522 Remote Similarity NPC67296
0.6518 Remote Similarity NPC305808
0.6518 Remote Similarity NPC21897
0.6518 Remote Similarity NPC472873
0.6514 Remote Similarity NPC200580
0.65 Remote Similarity NPC471884

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC168890 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
0.8738 High Similarity NPD4056 Clinical (unspecified phase)
0.8738 High Similarity NPD4057 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD1700 Approved
0.6512 Remote Similarity NPD7078 Approved
0.6496 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6484 Remote Similarity NPD7492 Approved
0.6434 Remote Similarity NPD6616 Approved
0.6429 Remote Similarity NPD6059 Approved
0.6429 Remote Similarity NPD6054 Approved
0.6408 Remote Similarity NPD4802 Phase 2
0.6408 Remote Similarity NPD4238 Approved
0.6387 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6385 Remote Similarity NPD8293 Discontinued
0.6336 Remote Similarity NPD7736 Approved
0.6328 Remote Similarity NPD6370 Approved
0.6299 Remote Similarity NPD6319 Approved
0.625 Remote Similarity NPD6015 Approved
0.625 Remote Similarity NPD6016 Approved
0.623 Remote Similarity NPD6371 Approved
0.6202 Remote Similarity NPD5988 Approved
0.597 Remote Similarity NPD6033 Approved
0.5935 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5917 Remote Similarity NPD8085 Approved
0.5917 Remote Similarity NPD8138 Approved
0.5917 Remote Similarity NPD8083 Approved
0.5917 Remote Similarity NPD8086 Approved
0.5917 Remote Similarity NPD8082 Approved
0.5917 Remote Similarity NPD8139 Approved
0.5917 Remote Similarity NPD8084 Approved
0.5887 Remote Similarity NPD6373 Approved
0.5887 Remote Similarity NPD6372 Approved
0.5878 Remote Similarity NPD8269 Approved
0.5878 Remote Similarity NPD8266 Approved
0.5878 Remote Similarity NPD8268 Approved
0.5878 Remote Similarity NPD8267 Approved
0.5873 Remote Similarity NPD8297 Approved
0.5873 Remote Similarity NPD6882 Approved
0.5868 Remote Similarity NPD8276 Approved
0.5868 Remote Similarity NPD8275 Approved
0.5842 Remote Similarity NPD229 Approved
0.582 Remote Similarity NPD8081 Approved
0.5814 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5814 Remote Similarity NPD6009 Approved
0.5809 Remote Similarity NPD7319 Approved
0.5806 Remote Similarity NPD7320 Approved
0.5794 Remote Similarity NPD6649 Approved
0.5794 Remote Similarity NPD6650 Approved
0.5772 Remote Similarity NPD7128 Approved
0.5772 Remote Similarity NPD8393 Approved
0.5772 Remote Similarity NPD5739 Approved
0.5772 Remote Similarity NPD6402 Approved
0.5772 Remote Similarity NPD6675 Approved
0.5727 Remote Similarity NPD6435 Approved
0.5704 Remote Similarity NPD7507 Approved
0.5703 Remote Similarity NPD4632 Approved
0.568 Remote Similarity NPD6881 Approved
0.568 Remote Similarity NPD6899 Approved
0.5678 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5672 Remote Similarity NPD8328 Phase 3
0.567 Remote Similarity NPD3198 Approved
0.566 Remote Similarity NPD3702 Approved
0.5652 Remote Similarity NPD5956 Approved
0.5641 Remote Similarity NPD8171 Discontinued
0.5636 Remote Similarity NPD5369 Approved
0.56 Remote Similarity NPD7909 Approved
0.56 Remote Similarity NPD6412 Phase 2
0.56 Remote Similarity NPD5697 Approved
0.56 Remote Similarity NPD5701 Approved

Structure

External Identifiers

PubChem CID   46918730
ChEMBL   CHEMBL1215351
ZINC  

Physicochemical Properties

Molecular Weight:  562.24
ALogP:  -1.8957
MLogP:  3.44
XLogP:  -0.116
# Rotatable Bonds:  8
Polar Surface Area:  158.05
# H-Bond Aceptor:  11
# H-Bond Donor:  3
# Rings:  8
# Heavy Atoms:  40

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