Natural Product: NPC274695

Natural Product ID:  NPC274695
Common Name:   n.a.
IUPAC Name:  
Synonyms:   2Beta-Hydroxyarisanlactone C
Molecular Formula:   C29H40O11
Standard InCHIKey:  LLEMQBRGGMFRMI-PMAKBTIZSA-N
Standard InCHI:  InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,21-,24+,26-,27-,28-,29+/m1/s1
Canonical SMILES:  O=C1O[C@@H](C[C@H]1C)[C@H]([C@H]([C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@@H]1[C@@]2([C@H]3O)OC(=O)[C@@H]([C@H]2OC1(C)C)O)C)O
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
NPT2740 Cell Line Neutrophils Inhibition = 18.47 % 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 NPC274695 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
0.9 High Similarity NPC329876
0.899 High Similarity NPC168890
0.899 High Similarity NPC469441
0.899 High Similarity NPC41674
0.899 High Similarity NPC228311
0.89 High Similarity NPC290247
0.89 High Similarity NPC469787
0.89 High Similarity NPC469788
0.8812 High Similarity NPC278693
0.8812 High Similarity NPC220773
0.8725 High Similarity NPC217041
0.8713 High Similarity NPC176756
0.8654 High Similarity NPC98870
0.8641 High Similarity NPC182185
0.8627 High Similarity NPC167044
0.8416 Intermediate Similarity NPC469350
0.8039 Intermediate Similarity NPC162024
0.7981 Intermediate Similarity NPC177518
0.7981 Intermediate Similarity NPC123070
0.7981 Intermediate Similarity NPC88890
0.7981 Intermediate Similarity NPC114365
0.7981 Intermediate Similarity NPC18433
0.7981 Intermediate Similarity NPC18044
0.7981 Intermediate Similarity NPC132304
0.7981 Intermediate Similarity NPC169089
0.7981 Intermediate Similarity NPC154962
0.7789 Intermediate Similarity NPC473791
0.7788 Intermediate Similarity NPC292803
0.7745 Intermediate Similarity NPC328180
0.7745 Intermediate Similarity NPC278028
0.7732 Intermediate Similarity NPC314364
0.7586 Intermediate Similarity NPC186339
0.7527 Intermediate Similarity NPC475616
0.7477 Intermediate Similarity NPC473526
0.7477 Intermediate Similarity NPC473701
0.7473 Intermediate Similarity NPC125164
0.7455 Intermediate Similarity NPC475463
0.7436 Intermediate Similarity NPC1538
0.7426 Intermediate Similarity NPC469627
0.7391 Intermediate Similarity NPC228411
0.7379 Intermediate Similarity NPC470191
0.7374 Intermediate Similarity NPC51662
0.7373 Intermediate Similarity NPC144625
0.735 Intermediate Similarity NPC192309
0.7333 Intermediate Similarity NPC211087
0.7327 Intermediate Similarity NPC65359
0.73 Intermediate Similarity NPC470009
0.7281 Intermediate Similarity NPC475490
0.7273 Intermediate Similarity NPC13071
0.7273 Intermediate Similarity NPC476717
0.725 Intermediate Similarity NPC11732
0.7236 Intermediate Similarity NPC224623
0.7204 Intermediate Similarity NPC179922
0.7172 Intermediate Similarity NPC478111
0.7157 Intermediate Similarity NPC477444
0.7157 Intermediate Similarity NPC477442
0.7157 Intermediate Similarity NPC477433
0.7143 Intermediate Similarity NPC157328
0.7143 Intermediate Similarity NPC476009
0.7143 Intermediate Similarity NPC42747
0.7115 Intermediate Similarity NPC76136
0.7115 Intermediate Similarity NPC217567
0.7115 Intermediate Similarity NPC329713
0.7091 Intermediate Similarity NPC166079
0.7087 Intermediate Similarity NPC474699
0.7073 Intermediate Similarity NPC469351
0.7059 Intermediate Similarity NPC477443
0.7059 Intermediate Similarity NPC477440
0.7053 Intermediate Similarity NPC474003
0.7049 Intermediate Similarity NPC172823
0.7048 Intermediate Similarity NPC475900
0.7043 Intermediate Similarity NPC470115
0.7043 Intermediate Similarity NPC470116
0.7041 Intermediate Similarity NPC212340
0.7034 Intermediate Similarity NPC317635
0.7034 Intermediate Similarity NPC329008
0.7 Intermediate Similarity NPC100078
0.6989 Remote Similarity NPC475260
0.6989 Remote Similarity NPC473699
0.6989 Remote Similarity NPC474100
0.6989 Remote Similarity NPC51249
0.6989 Remote Similarity NPC475232
0.6989 Remote Similarity NPC473775
0.6979 Remote Similarity NPC470014
0.6972 Remote Similarity NPC213528
0.6972 Remote Similarity NPC244969
0.697 Remote Similarity NPC474266
0.6961 Remote Similarity NPC471221
0.6937 Remote Similarity NPC306776
0.6931 Remote Similarity NPC469626
0.6931 Remote Similarity NPC475491
0.693 Remote Similarity NPC473062
0.6923 Remote Similarity NPC216137
0.6916 Remote Similarity NPC470632
0.6916 Remote Similarity NPC74466
0.6915 Remote Similarity NPC215030
0.6882 Remote Similarity NPC470243
0.6869 Remote Similarity NPC475849
0.6857 Remote Similarity NPC472238
0.6857 Remote Similarity NPC472237
0.6857 Remote Similarity NPC475788
0.6832 Remote Similarity NPC51267
0.6832 Remote Similarity NPC476715
0.6822 Remote Similarity NPC158416
0.6822 Remote Similarity NPC470883
0.6822 Remote Similarity NPC475765
0.6822 Remote Similarity NPC76862
0.6822 Remote Similarity NPC475785
0.6822 Remote Similarity NPC39859
0.6813 Remote Similarity NPC469925
0.6796 Remote Similarity NPC476435
0.6796 Remote Similarity NPC53158
0.6792 Remote Similarity NPC470424
0.6783 Remote Similarity NPC287311
0.678 Remote Similarity NPC471146
0.6768 Remote Similarity NPC216941
0.6765 Remote Similarity NPC477441
0.675 Remote Similarity NPC147635
0.675 Remote Similarity NPC163693
0.6733 Remote Similarity NPC115995
0.6733 Remote Similarity NPC477434
0.6731 Remote Similarity NPC474951
0.6731 Remote Similarity NPC173926
0.6729 Remote Similarity NPC322188
0.6702 Remote Similarity NPC96322
0.6698 Remote Similarity NPC474379
0.6697 Remote Similarity NPC472144
0.6697 Remote Similarity NPC253995
0.6696 Remote Similarity NPC88469
0.6667 Remote Similarity NPC471254
0.6667 Remote Similarity NPC225353
0.6667 Remote Similarity NPC472754
0.6667 Remote Similarity NPC470172
0.6667 Remote Similarity NPC97002
0.6667 Remote Similarity NPC477445
0.6667 Remote Similarity NPC474747
0.664 Remote Similarity NPC188291
0.6639 Remote Similarity NPC179429
0.6639 Remote Similarity NPC471145
0.6638 Remote Similarity NPC157476
0.6637 Remote Similarity NPC474101
0.6637 Remote Similarity NPC478038
0.6636 Remote Similarity NPC247877
0.6636 Remote Similarity NPC190294
0.6636 Remote Similarity NPC470423
0.6636 Remote Similarity NPC289004
0.6636 Remote Similarity NPC309127
0.6636 Remote Similarity NPC206878
0.6635 Remote Similarity NPC221993
0.6634 Remote Similarity NPC476721
0.663 Remote Similarity NPC286842
0.661 Remote Similarity NPC308858
0.661 Remote Similarity NPC79193
0.661 Remote Similarity NPC475537
0.6607 Remote Similarity NPC110989
0.6607 Remote Similarity NPC475871
0.6607 Remote Similarity NPC472755
0.6607 Remote Similarity NPC475945
0.6607 Remote Similarity NPC473406
0.6607 Remote Similarity NPC471253
0.6606 Remote Similarity NPC328562
0.6606 Remote Similarity NPC323421
0.6606 Remote Similarity NPC472145
0.6606 Remote Similarity NPC474313
0.6604 Remote Similarity NPC475878
0.6604 Remote Similarity NPC474065
0.6604 Remote Similarity NPC329952
0.6602 Remote Similarity NPC92139
0.6602 Remote Similarity NPC472745
0.6602 Remote Similarity NPC470657
0.6593 Remote Similarity NPC476330
0.6579 Remote Similarity NPC194620
0.6579 Remote Similarity NPC324327
0.6579 Remote Similarity NPC474421
0.6579 Remote Similarity NPC72813
0.6579 Remote Similarity NPC203974
0.6579 Remote Similarity NPC326994
0.6577 Remote Similarity NPC178853
0.6577 Remote Similarity NPC472753
0.6577 Remote Similarity NPC478181
0.6574 Remote Similarity NPC287354
0.6574 Remote Similarity NPC17336
0.6574 Remote Similarity NPC62407
0.6571 Remote Similarity NPC92974
0.6569 Remote Similarity NPC65133
0.6569 Remote Similarity NPC475689
0.6562 Remote Similarity NPC477867
0.6552 Remote Similarity NPC470622
0.6552 Remote Similarity NPC477103
0.6549 Remote Similarity NPC203659
0.6549 Remote Similarity NPC474741
0.6549 Remote Similarity NPC472748
0.6549 Remote Similarity NPC472756
0.6542 Remote Similarity NPC475307
0.6538 Remote Similarity NPC31349
0.6538 Remote Similarity NPC239938
0.6538 Remote Similarity NPC197333
0.6535 Remote Similarity NPC148740
0.6535 Remote Similarity NPC102156
0.6531 Remote Similarity NPC108014

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC274695 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
0.7981 Intermediate Similarity NPD4057 Clinical (unspecified phase)
0.7981 Intermediate Similarity NPD4056 Clinical (unspecified phase)
0.6881 Remote Similarity NPD1700 Approved
0.641 Remote Similarity NPD6371 Approved
0.6293 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6239 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6228 Remote Similarity NPD8138 Approved
0.6228 Remote Similarity NPD8083 Approved
0.6228 Remote Similarity NPD8084 Approved
0.6228 Remote Similarity NPD8082 Approved
0.6228 Remote Similarity NPD8085 Approved
0.6228 Remote Similarity NPD8086 Approved
0.6228 Remote Similarity NPD8139 Approved
0.6211 Remote Similarity NPD229 Approved
0.6174 Remote Similarity NPD8276 Approved
0.6174 Remote Similarity NPD8275 Approved
0.616 Remote Similarity NPD8266 Approved
0.616 Remote Similarity NPD8269 Approved
0.616 Remote Similarity NPD8268 Approved
0.616 Remote Similarity NPD8267 Approved
0.6139 Remote Similarity NPD4238 Approved
0.6139 Remote Similarity NPD4802 Phase 2
0.6121 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6121 Remote Similarity NPD8081 Approved
0.6098 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6068 Remote Similarity NPD8393 Approved
0.6047 Remote Similarity NPD7078 Approved
0.6016 Remote Similarity NPD7492 Approved
0.5982 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5969 Remote Similarity NPD6616 Approved
0.5957 Remote Similarity NPD7909 Approved
0.5952 Remote Similarity NPD6059 Approved
0.5952 Remote Similarity NPD6054 Approved
0.5948 Remote Similarity NPD8300 Approved
0.5948 Remote Similarity NPD8301 Approved
0.5938 Remote Similarity NPD897 Approved
0.5938 Remote Similarity NPD8328 Phase 3
0.5938 Remote Similarity NPD896 Approved
0.5938 Remote Similarity NPD898 Approved
0.5923 Remote Similarity NPD8293 Discontinued
0.5922 Remote Similarity NPD7329 Approved
0.5895 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5893 Remote Similarity NPD5282 Discontinued
0.5878 Remote Similarity NPD7736 Approved
0.5859 Remote Similarity NPD6370 Approved
0.5856 Remote Similarity NPD7983 Approved
0.5827 Remote Similarity NPD6319 Approved
0.5781 Remote Similarity NPD6016 Approved
0.5781 Remote Similarity NPD6015 Approved
0.5781 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5781 Remote Similarity NPD6921 Approved
0.575 Remote Similarity NPD8307 Discontinued
0.575 Remote Similarity NPD8140 Approved
0.5736 Remote Similarity NPD5988 Approved
0.5736 Remote Similarity NPD8080 Discontinued
0.5714 Remote Similarity NPD73 Approved
0.5701 Remote Similarity NPD3669 Approved
0.5701 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5691 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5684 Remote Similarity NPD8961 Approved
0.566 Remote Similarity NPD1779 Approved
0.566 Remote Similarity NPD1780 Approved
0.5656 Remote Similarity NPD8306 Approved
0.5656 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5656 Remote Similarity NPD8305 Approved
0.5644 Remote Similarity NPD3181 Approved
0.561 Remote Similarity NPD8087 Discontinued
0.56 Remote Similarity NPD7532 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46872939
ChEMBL   CHEMBL1171984
ZINC  

Physicochemical Properties

Molecular Weight:  564.26
ALogP:  -1.7406
MLogP:  3.44
XLogP:  0.682
# Rotatable Bonds:  12
Polar Surface Area:  169.05
# H-Bond Aceptor:  11
# H-Bond Donor:  4
# Rings:  7
# Heavy Atoms:  40

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs