Natural Product: NPC220773

Natural Product ID:  NPC220773
Common Name:   Schisandilactone C
IUPAC Name:  
Synonyms:   Schisandilactone C
Molecular Formula:   C29H36O12
Standard InCHIKey:  DYVYPEFXUBNMRW-CXRBHNQYSA-N
Standard InCHI:  InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(35)21-24(4,22(34)25(28,5)40-17)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,36)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17+,19-,21-,24+,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@@]1([C@@](C5=O)(C)O[C@@H]2[C@H]1OC(=O)[C@@H]2C)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
NPO11167 Prunus ssiori Species Rosaceae Eukaryota UNPD*
NPO9834 Veronica austriaca Species Plantaginaceae Eukaryota UNPD*
NPO7128 Cynthia savignyi NA NA NA UNPD*
NPO6903 Lecanora straminea Species Lecanoraceae Eukaryota UNPD*
NPO7850 Schisandra propinqua Species Schisandraceae Eukaryota 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 NPC220773 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 NPC278693
0.9798 High Similarity NPC168890
0.9608 High Similarity NPC182185
0.96 High Similarity NPC228311
0.96 High Similarity NPC41674
0.96 High Similarity NPC469441
0.951 High Similarity NPC217041
0.9423 High Similarity NPC98870
0.9412 High Similarity NPC329876
0.9314 High Similarity NPC290247
0.9314 High Similarity NPC469787
0.9314 High Similarity NPC469788
0.9223 High Similarity NPC167044
0.9126 High Similarity NPC176756
0.8812 High Similarity NPC274695
0.875 High Similarity NPC18044
0.875 High Similarity NPC88890
0.875 High Similarity NPC154962
0.875 High Similarity NPC177518
0.875 High Similarity NPC114365
0.875 High Similarity NPC132304
0.875 High Similarity NPC123070
0.875 High Similarity NPC18433
0.875 High Similarity NPC169089
0.8654 High Similarity NPC469350
0.8558 High Similarity NPC292803
0.8462 Intermediate Similarity NPC162024
0.8173 Intermediate Similarity NPC328180
0.8173 Intermediate Similarity NPC278028
0.8083 Intermediate Similarity NPC13071
0.8033 Intermediate Similarity NPC224623
0.789 Intermediate Similarity NPC473701
0.789 Intermediate Similarity NPC473526
0.7869 Intermediate Similarity NPC469351
0.7815 Intermediate Similarity NPC1538
0.7815 Intermediate Similarity NPC186339
0.775 Intermediate Similarity NPC144625
0.7731 Intermediate Similarity NPC192309
0.7705 Intermediate Similarity NPC172823
0.7642 Intermediate Similarity NPC470191
0.7623 Intermediate Similarity NPC11732
0.7593 Intermediate Similarity NPC211087
0.7521 Intermediate Similarity NPC42747
0.7521 Intermediate Similarity NPC475490
0.7426 Intermediate Similarity NPC157328
0.7404 Intermediate Similarity NPC470009
0.7358 Intermediate Similarity NPC474699
0.7345 Intermediate Similarity NPC166079
0.7288 Intermediate Similarity NPC470116
0.7288 Intermediate Similarity NPC470115
0.7257 Intermediate Similarity NPC100078
0.7241 Intermediate Similarity NPC475463
0.7232 Intermediate Similarity NPC213528
0.7232 Intermediate Similarity NPC244969
0.7222 Intermediate Similarity NPC217567
0.7222 Intermediate Similarity NPC76136
0.7222 Intermediate Similarity NPC329713
0.7193 Intermediate Similarity NPC306776
0.7184 Intermediate Similarity NPC473791
0.7157 Intermediate Similarity NPC212340
0.7143 Intermediate Similarity NPC314364
0.713 Intermediate Similarity NPC472238
0.713 Intermediate Similarity NPC472237
0.7064 Intermediate Similarity NPC470424
0.6992 Remote Similarity NPC163693
0.6992 Remote Similarity NPC147635
0.6991 Remote Similarity NPC178853
0.6981 Remote Similarity NPC31349
0.697 Remote Similarity NPC179922
0.6964 Remote Similarity NPC253995
0.6957 Remote Similarity NPC88469
0.6931 Remote Similarity NPC475616
0.693 Remote Similarity NPC470172
0.6909 Remote Similarity NPC206878
0.6891 Remote Similarity NPC473062
0.6887 Remote Similarity NPC470657
0.6885 Remote Similarity NPC179429
0.6881 Remote Similarity NPC474065
0.687 Remote Similarity NPC473406
0.687 Remote Similarity NPC471253
0.6869 Remote Similarity NPC125164
0.6869 Remote Similarity NPC215030
0.686 Remote Similarity NPC79193
0.6842 Remote Similarity NPC259654
0.6842 Remote Similarity NPC478181
0.6842 Remote Similarity NPC474053
0.6842 Remote Similarity NPC304624
0.6842 Remote Similarity NPC298266
0.6832 Remote Similarity NPC83108
0.6832 Remote Similarity NPC214030
0.6822 Remote Similarity NPC51662
0.6818 Remote Similarity NPC475788
0.68 Remote Similarity NPC228411
0.6786 Remote Similarity NPC476728
0.6786 Remote Similarity NPC116683
0.6777 Remote Similarity NPC97002
0.6752 Remote Similarity NPC44004
0.6748 Remote Similarity NPC475238
0.6729 Remote Similarity NPC476717
0.6727 Remote Similarity NPC469627
0.6726 Remote Similarity NPC470632
0.6726 Remote Similarity NPC263674
0.6726 Remote Similarity NPC261372
0.6726 Remote Similarity NPC311904
0.6726 Remote Similarity NPC58267
0.6726 Remote Similarity NPC74466
0.6696 Remote Similarity NPC471767
0.6667 Remote Similarity NPC470243
0.6667 Remote Similarity NPC277583
0.6667 Remote Similarity NPC469629
0.6639 Remote Similarity NPC117604
0.6638 Remote Similarity NPC471254
0.6638 Remote Similarity NPC49393
0.6638 Remote Similarity NPC250594
0.6637 Remote Similarity NPC91771
0.6637 Remote Similarity NPC476009
0.6637 Remote Similarity NPC126156
0.6637 Remote Similarity NPC142529
0.6636 Remote Similarity NPC65359
0.6636 Remote Similarity NPC478111
0.6636 Remote Similarity NPC477444
0.6636 Remote Similarity NPC477433
0.6636 Remote Similarity NPC477442
0.6617 Remote Similarity NPC470117
0.6617 Remote Similarity NPC475376
0.661 Remote Similarity NPC474101
0.6607 Remote Similarity NPC470423
0.6606 Remote Similarity NPC53158
0.6606 Remote Similarity NPC191221
0.6604 Remote Similarity NPC474266
0.6583 Remote Similarity NPC475588
0.6579 Remote Similarity NPC474313
0.6579 Remote Similarity NPC471150
0.6574 Remote Similarity NPC243746
0.6574 Remote Similarity NPC92139
0.6567 Remote Similarity NPC256618
0.6567 Remote Similarity NPC219058
0.6562 Remote Similarity NPC129992
0.656 Remote Similarity NPC475401
0.6555 Remote Similarity NPC203974
0.6549 Remote Similarity NPC287354
0.6549 Remote Similarity NPC163228
0.6549 Remote Similarity NPC215570
0.6549 Remote Similarity NPC62407
0.6549 Remote Similarity NPC475900
0.6545 Remote Similarity NPC477443
0.6545 Remote Similarity NPC477440
0.6542 Remote Similarity NPC291310
0.6538 Remote Similarity NPC2757
0.6535 Remote Similarity NPC477867
0.6525 Remote Similarity NPC470167
0.6518 Remote Similarity NPC476189
0.6514 Remote Similarity NPC239938
0.6509 Remote Similarity NPC475849
0.6509 Remote Similarity NPC148740
0.6509 Remote Similarity NPC102156
0.6508 Remote Similarity NPC477092
0.6505 Remote Similarity NPC474003
0.6504 Remote Similarity NPC209058
0.65 Remote Similarity NPC316930
0.6496 Remote Similarity NPC105725
0.6491 Remote Similarity NPC193785
0.6489 Remote Similarity NPC188291
0.648 Remote Similarity NPC475305
0.6475 Remote Similarity NPC287311
0.6475 Remote Similarity NPC469824
0.6471 Remote Similarity NPC291643
0.6471 Remote Similarity NPC252234
0.6471 Remote Similarity NPC215408
0.6466 Remote Similarity NPC471381
0.6466 Remote Similarity NPC186861
0.646 Remote Similarity NPC473331
0.646 Remote Similarity NPC247877
0.646 Remote Similarity NPC309127
0.6457 Remote Similarity NPC329008
0.6457 Remote Similarity NPC142882
0.6457 Remote Similarity NPC317635
0.6455 Remote Similarity NPC33398
0.6455 Remote Similarity NPC471221
0.6452 Remote Similarity NPC300051
0.6452 Remote Similarity NPC308858
0.6452 Remote Similarity NPC475537
0.6452 Remote Similarity NPC471382
0.6446 Remote Similarity NPC321661
0.6446 Remote Similarity NPC208333
0.6446 Remote Similarity NPC320475
0.6446 Remote Similarity NPC228190
0.6446 Remote Similarity NPC227879
0.6446 Remote Similarity NPC236753
0.6441 Remote Similarity NPC473148
0.6436 Remote Similarity NPC473699
0.6436 Remote Similarity NPC51249
0.6436 Remote Similarity NPC475260
0.6436 Remote Similarity NPC475232
0.6436 Remote Similarity NPC473775
0.6436 Remote Similarity NPC474100
0.6435 Remote Similarity NPC328562
0.6435 Remote Similarity NPC471241
0.6435 Remote Similarity NPC323421
0.6434 Remote Similarity NPC471392

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC220773 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
0.875 High Similarity NPD4056 Clinical (unspecified phase)
0.875 High Similarity NPD4057 Clinical (unspecified phase)
0.6991 Remote Similarity NPD1700 Approved
0.6412 Remote Similarity NPD7078 Approved
0.6387 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6385 Remote Similarity NPD7492 Approved
0.6336 Remote Similarity NPD6616 Approved
0.6328 Remote Similarity NPD6054 Approved
0.6328 Remote Similarity NPD6059 Approved
0.6288 Remote Similarity NPD8293 Discontinued
0.6286 Remote Similarity NPD4802 Phase 2
0.6286 Remote Similarity NPD4238 Approved
0.6281 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6241 Remote Similarity NPD7736 Approved
0.6231 Remote Similarity NPD6370 Approved
0.6202 Remote Similarity NPD6319 Approved
0.6154 Remote Similarity NPD6016 Approved
0.6154 Remote Similarity NPD6015 Approved
0.6129 Remote Similarity NPD6371 Approved
0.6107 Remote Similarity NPD5988 Approved
0.5882 Remote Similarity NPD6033 Approved
0.584 Remote Similarity NPD5345 Clinical (unspecified phase)
0.582 Remote Similarity NPD8084 Approved
0.582 Remote Similarity NPD8082 Approved
0.582 Remote Similarity NPD8086 Approved
0.582 Remote Similarity NPD8139 Approved
0.582 Remote Similarity NPD8083 Approved
0.582 Remote Similarity NPD8085 Approved
0.582 Remote Similarity NPD8138 Approved
0.5794 Remote Similarity NPD6373 Approved
0.5794 Remote Similarity NPD6372 Approved
0.5789 Remote Similarity NPD8266 Approved
0.5789 Remote Similarity NPD8269 Approved
0.5789 Remote Similarity NPD8267 Approved
0.5789 Remote Similarity NPD8268 Approved
0.5781 Remote Similarity NPD8297 Approved
0.5781 Remote Similarity NPD6882 Approved
0.5772 Remote Similarity NPD8275 Approved
0.5772 Remote Similarity NPD8276 Approved
0.5728 Remote Similarity NPD229 Approved
0.5726 Remote Similarity NPD8081 Approved
0.5725 Remote Similarity NPD7319 Approved
0.5725 Remote Similarity NPD6009 Approved
0.5725 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7320 Approved
0.5703 Remote Similarity NPD6649 Approved
0.5703 Remote Similarity NPD6650 Approved
0.568 Remote Similarity NPD6402 Approved
0.568 Remote Similarity NPD5739 Approved
0.568 Remote Similarity NPD7128 Approved
0.568 Remote Similarity NPD8393 Approved
0.568 Remote Similarity NPD6675 Approved
0.5644 Remote Similarity NPD7909 Approved
0.5625 Remote Similarity NPD6435 Approved
0.562 Remote Similarity NPD7507 Approved
0.5615 Remote Similarity NPD4632 Approved

Structure

External Identifiers

PubChem CID   46918731
ChEMBL   CHEMBL1215352
ZINC  

Physicochemical Properties

Molecular Weight:  576.22
ALogP:  -2.0879
MLogP:  3.33
XLogP:  -1.674
# Rotatable Bonds:  8
Polar Surface Area:  175.12
# H-Bond Aceptor:  12
# H-Bond Donor:  3
# Rings:  8
# Heavy Atoms:  41

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