Natural Product: NPC477303

Natural Product ID:  NPC477303
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H30O9
Standard InCHIKey:  GQKXMYMGKNYWJQ-WDHRFBEZSA-N
Standard InCHI:  InChI=1S/C21H30O9/c1-7-10(4)19(25)28-16-13(22)14(23)17(29-20(26)11(5)8-2)18(15(16)24)30-21(27)12(6)9-3/h7-9,13-18,22-24H,1-6H3/b10-7-,11-8-,12-9-/t13-,14+,15+,16-,17-,18-/m0/s1
Canonical SMILES:  C/C=C(C(=O)O[C@@H]1[C@@H](OC(=O)/C(=CC)/C)[C@H](O)[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=CC)/C)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
NPO30455 Inula cappa Species Asteraceae Eukaryota Whole Plant Yulin County, Guangxi Province, China 2012-SEP PMID[26444098]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 37.4 % 26444098
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 23400 nM 26444098

  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 NPC477303 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 NPC477311
0.9853 High Similarity NPC477308
0.9853 High Similarity NPC477315
0.9853 High Similarity NPC477304
0.9853 High Similarity NPC477305
0.9853 High Similarity NPC477313
0.9853 High Similarity NPC477309
0.9853 High Similarity NPC477312
0.9853 High Similarity NPC477316
0.971 High Similarity NPC477306
0.9306 High Similarity NPC477314
0.7692 Intermediate Similarity NPC474026
0.7692 Intermediate Similarity NPC475711
0.7614 Intermediate Similarity NPC469583
0.759 Intermediate Similarity NPC470124
0.7528 Intermediate Similarity NPC472996
0.7528 Intermediate Similarity NPC472995
0.7528 Intermediate Similarity NPC472997
0.75 Intermediate Similarity NPC180725
0.747 Intermediate Similarity NPC475035
0.747 Intermediate Similarity NPC288471
0.7444 Intermediate Similarity NPC472998
0.7412 Intermediate Similarity NPC475186
0.7412 Intermediate Similarity NPC475037
0.7412 Intermediate Similarity NPC118077
0.7407 Intermediate Similarity NPC133226
0.7407 Intermediate Similarity NPC470147
0.7381 Intermediate Similarity NPC475034
0.7375 Intermediate Similarity NPC248775
0.7317 Intermediate Similarity NPC469469
0.7284 Intermediate Similarity NPC470148
0.7284 Intermediate Similarity NPC470149
0.7262 Intermediate Similarity NPC266718
0.7241 Intermediate Similarity NPC285588
0.7229 Intermediate Similarity NPC251026
0.7195 Intermediate Similarity NPC127295
0.7195 Intermediate Similarity NPC163362
0.7176 Intermediate Similarity NPC120398
0.7176 Intermediate Similarity NPC477013
0.7176 Intermediate Similarity NPC477014
0.7176 Intermediate Similarity NPC471567
0.7176 Intermediate Similarity NPC329615
0.7176 Intermediate Similarity NPC329838
0.7143 Intermediate Similarity NPC142111
0.7143 Intermediate Similarity NPC473315
0.7126 Intermediate Similarity NPC48338
0.7126 Intermediate Similarity NPC280621
0.7126 Intermediate Similarity NPC40376
0.7126 Intermediate Similarity NPC473905
0.7126 Intermediate Similarity NPC233551
0.7126 Intermediate Similarity NPC21208
0.7126 Intermediate Similarity NPC20339
0.7126 Intermediate Similarity NPC89001
0.7126 Intermediate Similarity NPC320458
0.7093 Intermediate Similarity NPC47937
0.7093 Intermediate Similarity NPC477015
0.7079 Intermediate Similarity NPC477349
0.7079 Intermediate Similarity NPC110072
0.7059 Intermediate Similarity NPC473308
0.7059 Intermediate Similarity NPC156804
0.7059 Intermediate Similarity NPC163093
0.7051 Intermediate Similarity NPC475762
0.7045 Intermediate Similarity NPC477016
0.7045 Intermediate Similarity NPC477017
0.7011 Intermediate Similarity NPC476583
0.7011 Intermediate Similarity NPC20533
0.7011 Intermediate Similarity NPC178215
0.7011 Intermediate Similarity NPC258068
0.7 Intermediate Similarity NPC472195
0.7 Intermediate Similarity NPC285840
0.7 Intermediate Similarity NPC238090
0.7 Intermediate Similarity NPC327041
0.7 Intermediate Similarity NPC472196
0.6977 Remote Similarity NPC182383
0.6977 Remote Similarity NPC322529
0.6966 Remote Similarity NPC118078
0.6966 Remote Similarity NPC6414
0.6966 Remote Similarity NPC239517
0.6966 Remote Similarity NPC177668
0.6966 Remote Similarity NPC303451
0.6962 Remote Similarity NPC185186
0.6962 Remote Similarity NPC327383
0.6951 Remote Similarity NPC317263
0.6933 Remote Similarity NPC19769
0.6932 Remote Similarity NPC470137
0.6923 Remote Similarity NPC159698
0.6923 Remote Similarity NPC238264
0.6923 Remote Similarity NPC202011
0.6923 Remote Similarity NPC476012
0.6923 Remote Similarity NPC477345
0.6923 Remote Similarity NPC44682
0.6923 Remote Similarity NPC477348
0.6923 Remote Similarity NPC163409
0.6914 Remote Similarity NPC326661
0.6897 Remote Similarity NPC25703
0.6897 Remote Similarity NPC473840
0.6897 Remote Similarity NPC208473
0.6897 Remote Similarity NPC232555
0.6897 Remote Similarity NPC62118
0.6897 Remote Similarity NPC231096
0.6897 Remote Similarity NPC134865
0.6897 Remote Similarity NPC293136
0.6897 Remote Similarity NPC240695
0.6897 Remote Similarity NPC114694
0.6897 Remote Similarity NPC107717
0.6897 Remote Similarity NPC132940
0.6897 Remote Similarity NPC475581
0.6897 Remote Similarity NPC171174
0.6897 Remote Similarity NPC142117
0.6897 Remote Similarity NPC103523
0.6897 Remote Similarity NPC241360
0.6897 Remote Similarity NPC219652
0.6897 Remote Similarity NPC282815
0.6889 Remote Similarity NPC477749
0.6875 Remote Similarity NPC107654
0.6867 Remote Similarity NPC1180
0.6854 Remote Similarity NPC81778
0.6854 Remote Similarity NPC42598
0.6854 Remote Similarity NPC133450
0.6854 Remote Similarity NPC91067
0.6854 Remote Similarity NPC477011
0.6854 Remote Similarity NPC280612
0.6854 Remote Similarity NPC318963
0.6854 Remote Similarity NPC40066
0.6854 Remote Similarity NPC473504
0.6854 Remote Similarity NPC20621
0.6854 Remote Similarity NPC93794
0.6842 Remote Similarity NPC201356
0.6842 Remote Similarity NPC276299
0.6829 Remote Similarity NPC477203
0.6824 Remote Similarity NPC94875
0.6824 Remote Similarity NPC473529
0.6824 Remote Similarity NPC65930
0.6824 Remote Similarity NPC145914
0.6824 Remote Similarity NPC131002
0.6824 Remote Similarity NPC473780
0.6824 Remote Similarity NPC11332
0.6824 Remote Similarity NPC73310
0.6824 Remote Similarity NPC473712
0.6824 Remote Similarity NPC180363
0.6824 Remote Similarity NPC475159
0.6824 Remote Similarity NPC329829
0.6818 Remote Similarity NPC473995
0.68 Remote Similarity NPC148233
0.68 Remote Similarity NPC25747
0.6782 Remote Similarity NPC286338
0.6782 Remote Similarity NPC231009
0.6782 Remote Similarity NPC9678
0.6782 Remote Similarity NPC292809
0.6782 Remote Similarity NPC470400
0.6782 Remote Similarity NPC39279
0.6782 Remote Similarity NPC235809
0.6782 Remote Similarity NPC202055
0.6782 Remote Similarity NPC473156
0.6782 Remote Similarity NPC100921
0.6782 Remote Similarity NPC77871
0.6782 Remote Similarity NPC223871
0.6782 Remote Similarity NPC132496
0.6782 Remote Similarity NPC473651
0.6782 Remote Similarity NPC103284
0.6782 Remote Similarity NPC1083
0.6782 Remote Similarity NPC66346
0.6782 Remote Similarity NPC475268
0.6782 Remote Similarity NPC110710
0.6782 Remote Similarity NPC319036
0.6782 Remote Similarity NPC473671
0.6782 Remote Similarity NPC73166
0.6782 Remote Similarity NPC477018
0.6782 Remote Similarity NPC39167
0.6782 Remote Similarity NPC25764
0.6782 Remote Similarity NPC473669
0.6782 Remote Similarity NPC473478
0.6782 Remote Similarity NPC82795
0.6782 Remote Similarity NPC283085
0.6782 Remote Similarity NPC107986
0.6778 Remote Similarity NPC3952
0.6778 Remote Similarity NPC473311
0.6778 Remote Similarity NPC473904
0.6778 Remote Similarity NPC473619
0.6774 Remote Similarity NPC476066
0.6774 Remote Similarity NPC475241
0.6774 Remote Similarity NPC475375
0.6774 Remote Similarity NPC475164
0.6774 Remote Similarity NPC475540
0.6774 Remote Similarity NPC475593
0.6774 Remote Similarity NPC473765
0.6774 Remote Similarity NPC475525
0.6774 Remote Similarity NPC473605
0.6757 Remote Similarity NPC26810
0.675 Remote Similarity NPC329914
0.6744 Remote Similarity NPC144415
0.6744 Remote Similarity NPC253801
0.6744 Remote Similarity NPC116543
0.6744 Remote Similarity NPC44261
0.6742 Remote Similarity NPC61257
0.6742 Remote Similarity NPC320569
0.6742 Remote Similarity NPC191929
0.6742 Remote Similarity NPC242364
0.6742 Remote Similarity NPC81045
0.6742 Remote Similarity NPC274446

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477303 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
0.6966 Remote Similarity NPD6698 Approved
0.6966 Remote Similarity NPD7838 Discovery
0.6966 Remote Similarity NPD46 Approved
0.6842 Remote Similarity NPD5344 Discontinued
0.6392 Remote Similarity NPD6648 Approved
0.6289 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6686 Approved
0.6119 Remote Similarity NPD9218 Clinical (unspecified phase)
0.6119 Remote Similarity NPD9219 Approved
0.6098 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6 Remote Similarity NPD6110 Phase 1
0.6 Remote Similarity NPD7983 Approved
0.596 Remote Similarity NPD4225 Approved
0.5905 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5865 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5856 Remote Similarity NPD7516 Approved
0.5766 Remote Similarity NPD7328 Approved
0.5766 Remote Similarity NPD7327 Approved
0.5701 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5701 Remote Similarity NPD6371 Approved
0.5679 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5644 Remote Similarity NPD7638 Approved
0.5616 Remote Similarity NPD1400 Approved
0.5616 Remote Similarity NPD904 Phase 3
0.5616 Remote Similarity NPD1399 Approved
0.5616 Remote Similarity NPD905 Approved
0.56 Remote Similarity NPD3730 Approved
0.56 Remote Similarity NPD3728 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3633926
ZINC  

Physicochemical Properties

Molecular Weight:  426.19
ALogP:  2.1045
MLogP:  2.78
XLogP:  1.608
# Rotatable Bonds:  18
Polar Surface Area:  139.59
# H-Bond Aceptor:  9
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  30

Download Data

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