Natural Product: NPC217041

Natural Product ID:  NPC217041
Common Name:   Schisandilactone I
IUPAC Name:  
Synonyms:   Schisandilactone I
Molecular Formula:   C29H36O11
Standard InCHIKey:  YWQNGIMMYQGSJD-RXRFRGKASA-N
Standard InCHI:  InChI=1S/C29H36O11/c1-12-18-19(36-22(12)33)17-20-24(2,23(34)26(17,4)35)7-8-27-10-28-14(6-5-13(27)21(32)29(20,39-18)40-27)25(3,11-30)37-15(28)9-16(31)38-28/h12-15,17-20,30,35H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,18+,19+,20-,24-,25-,26+,27-,28+,29-/m0/s1
Canonical SMILES:  OC[C@]1(C)O[C@H]2[C@@]3([C@H]1CC[C@@H]1[C@@]4(C3)CC[C@]3([C@H]5[C@@](C1=O)(O4)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]5[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
NPO9834 Veronica austriaca Species Plantaginaceae Eukaryota UNPD*
NPO7128 Cynthia savignyi NA NA NA UNPD*
NPO6903 Lecanora straminea Species Lecanoraceae Eukaryota UNPD*
NPO11167 Prunus ssiori Species Rosaceae Eukaryota UNPD*
NPO7374 Seseli montanum Species Apiaceae Eukaryota UNPD*
NPO7850 Schisandra propinqua Species Schisandraceae 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 NPC217041 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
0.9901 High Similarity NPC182185
0.98 High Similarity NPC469788
0.98 High Similarity NPC469787
0.98 High Similarity NPC290247
0.9709 High Similarity NPC98870
0.9604 High Similarity NPC176756
0.951 High Similarity NPC278693
0.951 High Similarity NPC220773
0.951 High Similarity NPC167044
0.9505 High Similarity NPC469441
0.9505 High Similarity NPC228311
0.9505 High Similarity NPC41674
0.932 High Similarity NPC329876
0.9314 High Similarity NPC168890
0.9118 High Similarity NPC469350
0.8922 High Similarity NPC162024
0.8725 High Similarity NPC274695
0.8667 High Similarity NPC154962
0.8667 High Similarity NPC88890
0.8667 High Similarity NPC114365
0.8667 High Similarity NPC169089
0.8667 High Similarity NPC177518
0.8667 High Similarity NPC18044
0.8667 High Similarity NPC123070
0.8667 High Similarity NPC18433
0.8667 High Similarity NPC132304
0.8476 Intermediate Similarity NPC292803
0.8269 Intermediate Similarity NPC278028
0.8269 Intermediate Similarity NPC328180
0.8205 Intermediate Similarity NPC186339
0.8115 Intermediate Similarity NPC224623
0.8099 Intermediate Similarity NPC469351
0.8 Intermediate Similarity NPC11732
0.7982 Intermediate Similarity NPC473701
0.7982 Intermediate Similarity NPC473526
0.7913 Intermediate Similarity NPC475490
0.7869 Intermediate Similarity NPC13071
0.7843 Intermediate Similarity NPC470009
0.7787 Intermediate Similarity NPC172823
0.775 Intermediate Similarity NPC1538
0.7686 Intermediate Similarity NPC144625
0.7667 Intermediate Similarity NPC192309
0.7589 Intermediate Similarity NPC166079
0.7573 Intermediate Similarity NPC314364
0.7523 Intermediate Similarity NPC211087
0.75 Intermediate Similarity NPC100078
0.7477 Intermediate Similarity NPC244969
0.7477 Intermediate Similarity NPC213528
0.7459 Intermediate Similarity NPC42747
0.7434 Intermediate Similarity NPC306776
0.7407 Intermediate Similarity NPC470191
0.7383 Intermediate Similarity NPC472237
0.7383 Intermediate Similarity NPC472238
0.7373 Intermediate Similarity NPC470115
0.7373 Intermediate Similarity NPC470116
0.7355 Intermediate Similarity NPC147635
0.7355 Intermediate Similarity NPC163693
0.7353 Intermediate Similarity NPC157328
0.7328 Intermediate Similarity NPC475463
0.7315 Intermediate Similarity NPC76136
0.7315 Intermediate Similarity NPC217567
0.7315 Intermediate Similarity NPC329713
0.7308 Intermediate Similarity NPC470657
0.7282 Intermediate Similarity NPC473791
0.7265 Intermediate Similarity NPC473062
0.725 Intermediate Similarity NPC179429
0.7238 Intermediate Similarity NPC31349
0.7238 Intermediate Similarity NPC51662
0.7232 Intermediate Similarity NPC178853
0.7232 Intermediate Similarity NPC478181
0.7227 Intermediate Similarity NPC79193
0.7207 Intermediate Similarity NPC253995
0.7193 Intermediate Similarity NPC88469
0.7168 Intermediate Similarity NPC470172
0.7156 Intermediate Similarity NPC470424
0.713 Intermediate Similarity NPC474699
0.7117 Intermediate Similarity NPC261372
0.7117 Intermediate Similarity NPC263674
0.7117 Intermediate Similarity NPC58267
0.7117 Intermediate Similarity NPC74466
0.7105 Intermediate Similarity NPC471253
0.7105 Intermediate Similarity NPC473406
0.7027 Intermediate Similarity NPC476728
0.7025 Intermediate Similarity NPC277583
0.7019 Intermediate Similarity NPC474266
0.7 Intermediate Similarity NPC97002
0.7 Intermediate Similarity NPC206878
0.6972 Remote Similarity NPC474065
0.6964 Remote Similarity NPC470632
0.6937 Remote Similarity NPC215570
0.6931 Remote Similarity NPC83108
0.6931 Remote Similarity NPC214030
0.693 Remote Similarity NPC298266
0.693 Remote Similarity NPC474053
0.693 Remote Similarity NPC259654
0.693 Remote Similarity NPC304624
0.6923 Remote Similarity NPC475849
0.6923 Remote Similarity NPC212340
0.6923 Remote Similarity NPC203974
0.69 Remote Similarity NPC179922
0.6897 Remote Similarity NPC470167
0.6887 Remote Similarity NPC478111
0.6875 Remote Similarity NPC2757
0.6875 Remote Similarity NPC116683
0.687 Remote Similarity NPC471254
0.6863 Remote Similarity NPC475616
0.6838 Remote Similarity NPC215408
0.6833 Remote Similarity NPC469824
0.6827 Remote Similarity NPC216941
0.6822 Remote Similarity NPC188291
0.6822 Remote Similarity NPC476717
0.6818 Remote Similarity NPC475376
0.6818 Remote Similarity NPC470117
0.681 Remote Similarity NPC473148
0.6807 Remote Similarity NPC228190
0.6807 Remote Similarity NPC227879
0.6807 Remote Similarity NPC208333
0.6807 Remote Similarity NPC236753
0.68 Remote Similarity NPC215030
0.68 Remote Similarity NPC329008
0.68 Remote Similarity NPC477867
0.68 Remote Similarity NPC142882
0.68 Remote Similarity NPC317635
0.68 Remote Similarity NPC125164
0.6786 Remote Similarity NPC305808
0.6783 Remote Similarity NPC67296
0.6777 Remote Similarity NPC471570
0.6767 Remote Similarity NPC256618
0.6767 Remote Similarity NPC219058
0.6765 Remote Similarity NPC474003
0.6765 Remote Similarity NPC70996
0.6757 Remote Similarity NPC161035
0.6757 Remote Similarity NPC475788
0.6752 Remote Similarity NPC469629
0.675 Remote Similarity NPC106760
0.6733 Remote Similarity NPC228411
0.6727 Remote Similarity NPC477442
0.6727 Remote Similarity NPC477444
0.6727 Remote Similarity NPC477433
0.6726 Remote Similarity NPC193785
0.6726 Remote Similarity NPC474297
0.6723 Remote Similarity NPC475319
0.6723 Remote Similarity NPC472079
0.6723 Remote Similarity NPC202898
0.6723 Remote Similarity NPC92890
0.672 Remote Similarity NPC319570
0.6697 Remote Similarity NPC33398
0.6697 Remote Similarity NPC191221
0.6696 Remote Similarity NPC247877
0.6696 Remote Similarity NPC309127
0.6696 Remote Similarity NPC470423
0.6695 Remote Similarity NPC474101
0.6667 Remote Similarity NPC254614
0.6667 Remote Similarity NPC475537
0.6667 Remote Similarity NPC233433
0.6667 Remote Similarity NPC471241
0.6667 Remote Similarity NPC304445
0.6667 Remote Similarity NPC308858
0.6667 Remote Similarity NPC469627
0.6667 Remote Similarity NPC236580
0.6667 Remote Similarity NPC92297
0.6667 Remote Similarity NPC473817
0.6667 Remote Similarity NPC243746
0.6667 Remote Similarity NPC104427
0.6667 Remote Similarity NPC472273
0.6667 Remote Similarity NPC94086
0.6667 Remote Similarity NPC92139
0.6667 Remote Similarity NPC107385
0.6667 Remote Similarity NPC198714
0.6667 Remote Similarity NPC220836
0.6667 Remote Similarity NPC273962
0.6667 Remote Similarity NPC100390
0.6667 Remote Similarity NPC273002
0.6667 Remote Similarity NPC469825
0.6641 Remote Similarity NPC471392
0.6641 Remote Similarity NPC129992
0.6639 Remote Similarity NPC477489
0.6637 Remote Similarity NPC287354
0.6637 Remote Similarity NPC62407
0.6637 Remote Similarity NPC21897
0.6636 Remote Similarity NPC291310
0.6636 Remote Similarity NPC477443
0.6636 Remote Similarity NPC200580
0.6636 Remote Similarity NPC477440
0.6615 Remote Similarity NPC292290
0.6609 Remote Similarity NPC292775
0.6607 Remote Similarity NPC476189
0.6607 Remote Similarity NPC122083
0.6607 Remote Similarity NPC211845
0.6607 Remote Similarity NPC182740
0.6607 Remote Similarity NPC256104
0.6606 Remote Similarity NPC239938
0.6604 Remote Similarity NPC102156
0.6604 Remote Similarity NPC148740
0.66 Remote Similarity NPC470243
0.6591 Remote Similarity NPC473838
0.6591 Remote Similarity NPC475389
0.6585 Remote Similarity NPC102619
0.6583 Remote Similarity NPC469826
0.6583 Remote Similarity NPC224414

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC217041 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
0.8667 High Similarity NPD4057 Clinical (unspecified phase)
0.8667 High Similarity NPD4056 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD1700 Approved
0.6752 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6538 Remote Similarity NPD4802 Phase 2
0.6538 Remote Similarity NPD4238 Approved
0.6489 Remote Similarity NPD7078 Approved
0.6462 Remote Similarity NPD7492 Approved
0.6412 Remote Similarity NPD6616 Approved
0.6406 Remote Similarity NPD6059 Approved
0.6406 Remote Similarity NPD6054 Approved
0.6364 Remote Similarity NPD8293 Discontinued
0.6316 Remote Similarity NPD7736 Approved
0.6308 Remote Similarity NPD6370 Approved
0.6231 Remote Similarity NPD6016 Approved
0.6231 Remote Similarity NPD6015 Approved
0.623 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6183 Remote Similarity NPD5988 Approved
0.6167 Remote Similarity NPD8139 Approved
0.6167 Remote Similarity NPD8082 Approved
0.6167 Remote Similarity NPD8085 Approved
0.6167 Remote Similarity NPD8083 Approved
0.6167 Remote Similarity NPD8086 Approved
0.6167 Remote Similarity NPD8138 Approved
0.6167 Remote Similarity NPD8084 Approved
0.6154 Remote Similarity NPD6319 Approved
0.6116 Remote Similarity NPD8276 Approved
0.6116 Remote Similarity NPD8275 Approved
0.6107 Remote Similarity NPD8268 Approved
0.6107 Remote Similarity NPD8269 Approved
0.6107 Remote Similarity NPD8266 Approved
0.6107 Remote Similarity NPD8267 Approved
0.608 Remote Similarity NPD6371 Approved
0.6066 Remote Similarity NPD8081 Approved
0.6048 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6047 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6029 Remote Similarity NPD7319 Approved
0.6016 Remote Similarity NPD8393 Approved
0.5984 Remote Similarity NPD6882 Approved
0.5956 Remote Similarity NPD6033 Approved
0.5926 Remote Similarity NPD7507 Approved
0.5923 Remote Similarity NPD6009 Approved
0.5897 Remote Similarity NPD8171 Discontinued
0.5896 Remote Similarity NPD8328 Phase 3
0.5882 Remote Similarity NPD898 Approved
0.5882 Remote Similarity NPD896 Approved
0.5882 Remote Similarity NPD897 Approved
0.5873 Remote Similarity NPD6372 Approved
0.5873 Remote Similarity NPD6373 Approved
0.5872 Remote Similarity NPD7329 Approved
0.5859 Remote Similarity NPD8297 Approved
0.584 Remote Similarity NPD6412 Phase 2
0.5814 Remote Similarity NPD8133 Approved
0.5794 Remote Similarity NPD3702 Approved
0.5794 Remote Similarity NPD7320 Approved
0.5781 Remote Similarity NPD6649 Approved
0.5781 Remote Similarity NPD6650 Approved
0.5772 Remote Similarity NPD8300 Approved
0.5772 Remote Similarity NPD8301 Approved
0.576 Remote Similarity NPD7128 Approved
0.576 Remote Similarity NPD6675 Approved
0.576 Remote Similarity NPD5739 Approved
0.576 Remote Similarity NPD6402 Approved
0.5746 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5282 Discontinued
0.5714 Remote Similarity NPD8307 Discontinued
0.5714 Remote Similarity NPD8140 Approved
0.5704 Remote Similarity NPD8080 Discontinued
0.5692 Remote Similarity NPD4632 Approved
0.5676 Remote Similarity NPD6928 Phase 2
0.5673 Remote Similarity NPD229 Approved
0.5669 Remote Similarity NPD6899 Approved
0.5669 Remote Similarity NPD6881 Approved
0.5664 Remote Similarity NPD3669 Approved
0.5664 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5659 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5656 Remote Similarity NPD5696 Approved
0.5643 Remote Similarity NPD5956 Approved
0.563 Remote Similarity NPD6921 Approved
0.5625 Remote Similarity NPD8305 Approved
0.5625 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5625 Remote Similarity NPD1779 Approved
0.5625 Remote Similarity NPD1780 Approved
0.5625 Remote Similarity NPD8306 Approved
0.5607 Remote Similarity NPD3181 Approved

Structure

External Identifiers

PubChem CID   46918920
ChEMBL   CHEMBL1215358
ZINC  

Physicochemical Properties

Molecular Weight:  560.23
ALogP:  -1.7707
MLogP:  3.44
XLogP:  -0.866
# Rotatable Bonds:  7
Polar Surface Area:  154.89
# H-Bond Aceptor:  11
# H-Bond Donor:  2
# Rings:  8
# Heavy Atoms:  40

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