Natural Product: NPC477922

Natural Product ID:  NPC477922
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H26O7
Standard InCHIKey:  JSCXGQXFCTYXGO-YCVKBKJGSA-N
Standard InCHI:  InChI=1S/C21H26O7/c1-5-26-18-15(11-23)8-6-7-14(10-22)9-16-17(13(4)21(25)27-16)19(18)28-20(24)12(2)3/h8-9,11,16-19,22H,2,4-7,10H2,1,3H3/b14-9+,15-8-/t16-,17+,18-,19+/m1/s1
Canonical SMILES:  CCO[C@@H]1/C(=CCC/C(=C[C@@H]2[C@@H]([C@@H]1OC(=O)C(=C)C)C(=C)C(=O)O2)/CO)/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
NPO30031 Siegesbeckia pubescens Species Asteraceae Eukaryota aerial part PMID[24997688]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 6800 nM 24997688
NPT2 Others Unspecified Inhibition = 72.42 % 24997688
NPT2 Others Unspecified IC50 = 6.46 ug/ml 24997688
NPT2 Others Unspecified Inhibition = 22.26 % 24997688
NPT2 Others Unspecified IC50 > 10 ug/ml 24997688

  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 NPC477922 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
0.9888 High Similarity NPC477921
0.9556 High Similarity NPC471142
0.9438 High Similarity NPC473321
0.9326 High Similarity NPC473619
0.9149 High Similarity NPC288876
0.9121 High Similarity NPC162205
0.9121 High Similarity NPC295204
0.9121 High Similarity NPC273579
0.9121 High Similarity NPC288240
0.9101 High Similarity NPC473715
0.9043 High Similarity NPC471144
0.9032 High Similarity NPC473859
0.9 High Similarity NPC474032
0.8977 High Similarity NPC470755
0.8925 High Similarity NPC475659
0.8901 High Similarity NPC474232
0.8889 High Similarity NPC475819
0.8876 High Similarity NPC469910
0.8864 High Similarity NPC158756
0.8817 High Similarity NPC303942
0.8817 High Similarity NPC57405
0.8764 High Similarity NPC21469
0.875 High Similarity NPC169575
0.875 High Similarity NPC40746
0.875 High Similarity NPC475949
0.875 High Similarity NPC59097
0.871 High Similarity NPC475912
0.8696 High Similarity NPC475855
0.8681 High Similarity NPC476805
0.8681 High Similarity NPC476803
0.8632 High Similarity NPC279621
0.8632 High Similarity NPC230800
0.8571 High Similarity NPC149371
0.8539 High Similarity NPC131669
0.8539 High Similarity NPC116543
0.8539 High Similarity NPC473390
0.8526 High Similarity NPC14961
0.8526 High Similarity NPC270013
0.8526 High Similarity NPC36954
0.8523 High Similarity NPC24417
0.8511 High Similarity NPC125674
0.8511 High Similarity NPC228451
0.8511 High Similarity NPC475838
0.8495 Intermediate Similarity NPC179394
0.8495 Intermediate Similarity NPC144133
0.8469 Intermediate Similarity NPC47880
0.8462 Intermediate Similarity NPC305475
0.8462 Intermediate Similarity NPC150755
0.8462 Intermediate Similarity NPC475461
0.8454 Intermediate Similarity NPC473326
0.8444 Intermediate Similarity NPC476804
0.8438 Intermediate Similarity NPC17585
0.8438 Intermediate Similarity NPC476315
0.8427 Intermediate Similarity NPC229825
0.8421 Intermediate Similarity NPC81386
0.8421 Intermediate Similarity NPC471147
0.8421 Intermediate Similarity NPC474247
0.8421 Intermediate Similarity NPC474035
0.8416 Intermediate Similarity NPC477513
0.8409 Intermediate Similarity NPC281132
0.8404 Intermediate Similarity NPC184463
0.8404 Intermediate Similarity NPC30515
0.84 Intermediate Similarity NPC100487
0.8387 Intermediate Similarity NPC295312
0.8352 Intermediate Similarity NPC255307
0.8316 Intermediate Similarity NPC81419
0.8316 Intermediate Similarity NPC212486
0.8316 Intermediate Similarity NPC179746
0.8316 Intermediate Similarity NPC476300
0.83 Intermediate Similarity NPC475871
0.83 Intermediate Similarity NPC475945
0.8298 Intermediate Similarity NPC476004
0.8298 Intermediate Similarity NPC474761
0.8298 Intermediate Similarity NPC106510
0.8298 Intermediate Similarity NPC51004
0.8298 Intermediate Similarity NPC71533
0.8295 Intermediate Similarity NPC98557
0.8295 Intermediate Similarity NPC167881
0.8283 Intermediate Similarity NPC201718
0.8283 Intermediate Similarity NPC164598
0.8283 Intermediate Similarity NPC474339
0.828 Intermediate Similarity NPC202672
0.8265 Intermediate Similarity NPC474213
0.8247 Intermediate Similarity NPC306041
0.8242 Intermediate Similarity NPC191476
0.8242 Intermediate Similarity NPC114979
0.8242 Intermediate Similarity NPC96259
0.8242 Intermediate Similarity NPC141193
0.8229 Intermediate Similarity NPC473316
0.8229 Intermediate Similarity NPC140543
0.8229 Intermediate Similarity NPC473330
0.8218 Intermediate Similarity NPC203659
0.8211 Intermediate Similarity NPC208886
0.8211 Intermediate Similarity NPC12172
0.82 Intermediate Similarity NPC471148
0.82 Intermediate Similarity NPC474747
0.8191 Intermediate Similarity NPC166919
0.8191 Intermediate Similarity NPC151770
0.8191 Intermediate Similarity NPC307411
0.8182 Intermediate Similarity NPC108816
0.8182 Intermediate Similarity NPC93763
0.8182 Intermediate Similarity NPC471465
0.8182 Intermediate Similarity NPC196653
0.8182 Intermediate Similarity NPC477512
0.8163 Intermediate Similarity NPC40812
0.8144 Intermediate Similarity NPC471141
0.8125 Intermediate Similarity NPC475302
0.8125 Intermediate Similarity NPC469645
0.8125 Intermediate Similarity NPC469692
0.8119 Intermediate Similarity NPC472755
0.8119 Intermediate Similarity NPC110989
0.8111 Intermediate Similarity NPC52861
0.8105 Intermediate Similarity NPC473455
0.81 Intermediate Similarity NPC110443
0.81 Intermediate Similarity NPC264477
0.81 Intermediate Similarity NPC133907
0.81 Intermediate Similarity NPC46998
0.81 Intermediate Similarity NPC477511
0.81 Intermediate Similarity NPC128733
0.81 Intermediate Similarity NPC185141
0.81 Intermediate Similarity NPC474742
0.809 Intermediate Similarity NPC270126
0.8081 Intermediate Similarity NPC187268
0.8081 Intermediate Similarity NPC261377
0.8081 Intermediate Similarity NPC83895
0.8081 Intermediate Similarity NPC187761
0.8081 Intermediate Similarity NPC255592
0.8081 Intermediate Similarity NPC208233
0.8081 Intermediate Similarity NPC308567
0.8068 Intermediate Similarity NPC141789
0.8068 Intermediate Similarity NPC116177
0.8068 Intermediate Similarity NPC320630
0.8068 Intermediate Similarity NPC171204
0.8068 Intermediate Similarity NPC476028
0.8068 Intermediate Similarity NPC7563
0.8065 Intermediate Similarity NPC469483
0.8065 Intermediate Similarity NPC112685
0.8061 Intermediate Similarity NPC35498
0.8041 Intermediate Similarity NPC476267
0.8041 Intermediate Similarity NPC121825
0.8039 Intermediate Similarity NPC474741
0.802 Intermediate Similarity NPC225353
0.8 Intermediate Similarity NPC477011
0.8 Intermediate Similarity NPC87306
0.798 Intermediate Similarity NPC471462
0.7979 Intermediate Similarity NPC231889
0.7979 Intermediate Similarity NPC160138
0.7979 Intermediate Similarity NPC266957
0.7961 Intermediate Similarity NPC243998
0.7959 Intermediate Similarity NPC304886
0.7957 Intermediate Similarity NPC38468
0.7957 Intermediate Similarity NPC319795
0.7957 Intermediate Similarity NPC50362
0.7955 Intermediate Similarity NPC68819
0.7938 Intermediate Similarity NPC165383
0.7935 Intermediate Similarity NPC250315
0.7921 Intermediate Similarity NPC472753
0.7921 Intermediate Similarity NPC476270
0.7917 Intermediate Similarity NPC49342
0.7917 Intermediate Similarity NPC251385
0.7917 Intermediate Similarity NPC469368
0.7917 Intermediate Similarity NPC80875
0.7917 Intermediate Similarity NPC475748
0.7905 Intermediate Similarity NPC38154
0.79 Intermediate Similarity NPC141191
0.7895 Intermediate Similarity NPC474471
0.7895 Intermediate Similarity NPC227379
0.7895 Intermediate Similarity NPC153805
0.7895 Intermediate Similarity NPC287089
0.7895 Intermediate Similarity NPC233551
0.7895 Intermediate Similarity NPC21208
0.7895 Intermediate Similarity NPC20339
0.7895 Intermediate Similarity NPC280621
0.7895 Intermediate Similarity NPC89001
0.7895 Intermediate Similarity NPC48338
0.7895 Intermediate Similarity NPC40376
0.7879 Intermediate Similarity NPC39859
0.7879 Intermediate Similarity NPC76862
0.7879 Intermediate Similarity NPC158416
0.7879 Intermediate Similarity NPC470883
0.7872 Intermediate Similarity NPC50637
0.7872 Intermediate Similarity NPC232555
0.7872 Intermediate Similarity NPC240695
0.7872 Intermediate Similarity NPC107717
0.7872 Intermediate Similarity NPC284902
0.7872 Intermediate Similarity NPC171174
0.7872 Intermediate Similarity NPC475581
0.7872 Intermediate Similarity NPC114694
0.7872 Intermediate Similarity NPC142117
0.7872 Intermediate Similarity NPC62118
0.7872 Intermediate Similarity NPC231096
0.7864 Intermediate Similarity NPC471143
0.7864 Intermediate Similarity NPC220964
0.7864 Intermediate Similarity NPC475676
0.7864 Intermediate Similarity NPC477510
0.7857 Intermediate Similarity NPC474338
0.7849 Intermediate Similarity NPC472957
0.7849 Intermediate Similarity NPC472958
0.7843 Intermediate Similarity NPC320019
0.7843 Intermediate Similarity NPC472754

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477922 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
0.7957 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7835 Intermediate Similarity NPD7983 Approved
0.7732 Intermediate Similarity NPD6698 Approved
0.7732 Intermediate Similarity NPD46 Approved
0.76 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6371 Approved
0.7212 Intermediate Similarity NPD4225 Approved
0.72 Intermediate Similarity NPD7838 Discovery
0.72 Intermediate Similarity NPD5785 Approved
0.7059 Intermediate Similarity NPD5778 Approved
0.7059 Intermediate Similarity NPD5779 Approved
0.7048 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD5363 Approved
0.697 Remote Similarity NPD4249 Approved
0.697 Remote Similarity NPD5786 Approved
0.69 Remote Similarity NPD4251 Approved
0.69 Remote Similarity NPD4250 Approved
0.6864 Remote Similarity NPD8513 Phase 3
0.6864 Remote Similarity NPD8515 Approved
0.6864 Remote Similarity NPD8517 Approved
0.6864 Remote Similarity NPD8516 Approved
0.6857 Remote Similarity NPD7839 Suspended
0.6847 Remote Similarity NPD6686 Approved
0.6837 Remote Similarity NPD7154 Phase 3
0.6814 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6765 Remote Similarity NPD1695 Approved
0.675 Remote Similarity NPD7642 Approved
0.6735 Remote Similarity NPD4270 Approved
0.6735 Remote Similarity NPD4269 Approved
0.6701 Remote Similarity NPD4252 Approved
0.6701 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5282 Discontinued
0.6609 Remote Similarity NPD6053 Discontinued
0.6606 Remote Similarity NPD5344 Discontinued
0.6585 Remote Similarity NPD8074 Phase 3
0.6566 Remote Similarity NPD6435 Approved
0.6525 Remote Similarity NPD7115 Discovery
0.65 Remote Similarity NPD5362 Discontinued
0.65 Remote Similarity NPD6110 Phase 1
0.6495 Remote Similarity NPD4271 Approved
0.6495 Remote Similarity NPD4268 Approved
0.648 Remote Similarity NPD7319 Approved
0.6475 Remote Similarity NPD7830 Approved
0.6475 Remote Similarity NPD7829 Approved
0.6471 Remote Similarity NPD7641 Discontinued
0.6465 Remote Similarity NPD5369 Approved
0.6442 Remote Similarity NPD6101 Approved
0.6442 Remote Similarity NPD5764 Clinical (unspecified phase)
0.64 Remote Similarity NPD5209 Approved
0.6373 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6371 Remote Similarity NPD8451 Approved
0.6371 Remote Similarity NPD7507 Approved
0.6364 Remote Similarity NPD4821 Approved
0.6364 Remote Similarity NPD4822 Approved
0.6364 Remote Similarity NPD7639 Approved
0.6364 Remote Similarity NPD5368 Approved
0.6364 Remote Similarity NPD4820 Approved
0.6364 Remote Similarity NPD7640 Approved
0.6364 Remote Similarity NPD6648 Approved
0.6364 Remote Similarity NPD4819 Approved
0.6321 Remote Similarity NPD6411 Approved
0.6321 Remote Similarity NPD7637 Suspended
0.632 Remote Similarity NPD8448 Approved
0.6304 Remote Similarity NPD4247 Clinical (unspecified phase)
0.629 Remote Similarity NPD8340 Approved
0.629 Remote Similarity NPD8299 Approved
0.629 Remote Similarity NPD8342 Approved
0.629 Remote Similarity NPD8341 Approved
0.6286 Remote Similarity NPD5370 Suspended
0.6273 Remote Similarity NPD7638 Approved
0.626 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6239 Remote Similarity NPD2204 Approved
0.6238 Remote Similarity NPD4752 Clinical (unspecified phase)
0.623 Remote Similarity NPD6319 Approved
0.6214 Remote Similarity NPD1694 Approved
0.6207 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6179 Remote Similarity NPD8444 Approved
0.6172 Remote Similarity NPD8391 Approved
0.6172 Remote Similarity NPD8390 Approved
0.6172 Remote Similarity NPD8392 Approved
0.6168 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6162 Remote Similarity NPD5784 Clinical (unspecified phase)
0.616 Remote Similarity NPD7492 Approved
0.6154 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6121 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6117 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6116 Remote Similarity NPD7500 Approved
0.6111 Remote Similarity NPD6616 Approved
0.6098 Remote Similarity NPD6054 Approved
0.6063 Remote Similarity NPD7078 Approved
0.6061 Remote Similarity NPD4756 Discovery
0.6048 Remote Similarity NPD6015 Approved
0.6048 Remote Similarity NPD6016 Approved
0.6019 Remote Similarity NPD5331 Approved
0.6019 Remote Similarity NPD5332 Approved
0.6017 Remote Similarity NPD6421 Discontinued
0.6016 Remote Similarity NPD7736 Approved
0.6 Remote Similarity NPD4632 Approved
0.6 Remote Similarity NPD7260 Phase 2
0.6 Remote Similarity NPD6370 Approved
0.6 Remote Similarity NPD5988 Approved
0.5984 Remote Similarity NPD8273 Phase 1
0.598 Remote Similarity NPD4790 Discontinued
0.5968 Remote Similarity NPD6059 Approved
0.5952 Remote Similarity NPD8328 Phase 3
0.5948 Remote Similarity NPD6008 Approved
0.5938 Remote Similarity NPD8293 Discontinued
0.5917 Remote Similarity NPD8297 Approved
0.5914 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5897 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5897 Remote Similarity NPD5697 Approved
0.5897 Remote Similarity NPD6412 Phase 2
0.5854 Remote Similarity NPD6009 Approved
0.5849 Remote Similarity NPD6422 Discontinued
0.5847 Remote Similarity NPD6899 Approved
0.5847 Remote Similarity NPD6881 Approved
0.5833 Remote Similarity NPD6650 Approved
0.5833 Remote Similarity NPD6649 Approved
0.5833 Remote Similarity NPD6845 Suspended
0.5826 Remote Similarity NPD7632 Discontinued
0.5818 Remote Similarity NPD6399 Phase 3
0.5812 Remote Similarity NPD5739 Approved
0.5812 Remote Similarity NPD7128 Approved
0.5812 Remote Similarity NPD6675 Approved
0.5812 Remote Similarity NPD5048 Discontinued
0.5812 Remote Similarity NPD6402 Approved
0.5798 Remote Similarity NPD6013 Approved
0.5798 Remote Similarity NPD6014 Approved
0.5798 Remote Similarity NPD6373 Approved
0.5798 Remote Similarity NPD6012 Approved
0.5798 Remote Similarity NPD6372 Approved
0.5794 Remote Similarity NPD8269 Approved
0.5794 Remote Similarity NPD5983 Phase 2
0.5794 Remote Similarity NPD8267 Approved
0.5794 Remote Similarity NPD8268 Approved
0.5794 Remote Similarity NPD8266 Approved
0.5769 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5763 Remote Similarity NPD5701 Approved
0.575 Remote Similarity NPD6883 Approved
0.575 Remote Similarity NPD7102 Approved
0.575 Remote Similarity NPD7290 Approved
0.575 Remote Similarity NPD4634 Approved
0.5748 Remote Similarity NPD8080 Discontinued
0.5726 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5726 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7320 Approved
0.5714 Remote Similarity NPD6011 Approved
0.5704 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5703 Remote Similarity NPD7604 Phase 2
0.5702 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6847 Approved
0.5702 Remote Similarity NPD8130 Phase 1
0.5702 Remote Similarity NPD6617 Approved
0.5702 Remote Similarity NPD6869 Approved
0.57 Remote Similarity NPD8039 Approved
0.569 Remote Similarity NPD5211 Phase 2
0.5684 Remote Similarity NPD7331 Phase 2
0.5664 Remote Similarity NPD4697 Phase 3
0.5664 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5656 Remote Similarity NPD6882 Approved
0.5652 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5641 Remote Similarity NPD6647 Phase 2
0.5638 Remote Similarity NPD3197 Phase 1
0.562 Remote Similarity NPD2067 Discontinued
0.5615 Remote Similarity NPD6336 Discontinued
0.5614 Remote Similarity NPD6084 Phase 2
0.5614 Remote Similarity NPD7902 Approved
0.5614 Remote Similarity NPD6083 Phase 2

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3315229
ZINC  

Physicochemical Properties

Molecular Weight:  390.17
ALogP:  1.4462
MLogP:  3
XLogP:  0.836
# Rotatable Bonds:  10
Polar Surface Area:  99.13
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  28

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs