Natural Product: NPC471156

Natural Product ID:  NPC471156
Common Name:   (-)-Idesolide
IUPAC Name:   dimethyl (1'S,2R,3aS,7aR)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
Synonyms:  
Molecular Formula:   C16H20O8
Standard InCHIKey:  CMWOPTLOKFKJEC-KLHDSHLOSA-N
Standard InCHI:  InChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m1/s1
Canonical SMILES:  COC(=O)[C@@]12C=CCC[C@@]2(O)O[C@]2(O1)CCC=C[C@@]2(O)C(=O)OC
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
NPO27632 Idesia polycarpa Species Salicaceae Eukaryota PMID[23628332]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT520 Cell Line 3T3-L1 Mus musculus IC50 = 34800 nM 26376355

  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 NPC471156 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
0.7674 Intermediate Similarity NPC475210
0.7614 Intermediate Similarity NPC474252
0.7442 Intermediate Similarity NPC474278
0.7283 Intermediate Similarity NPC472009
0.7263 Intermediate Similarity NPC9447
0.7222 Intermediate Similarity NPC310450
0.7222 Intermediate Similarity NPC11383
0.7222 Intermediate Similarity NPC474959
0.7222 Intermediate Similarity NPC475046
0.7204 Intermediate Similarity NPC472007
0.7204 Intermediate Similarity NPC475037
0.7174 Intermediate Similarity NPC475034
0.7158 Intermediate Similarity NPC475879
0.7158 Intermediate Similarity NPC471569
0.7157 Intermediate Similarity NPC475676
0.7157 Intermediate Similarity NPC220964
0.7143 Intermediate Similarity NPC284472
0.7143 Intermediate Similarity NPC229799
0.7143 Intermediate Similarity NPC286770
0.7128 Intermediate Similarity NPC472008
0.7128 Intermediate Similarity NPC287089
0.7115 Intermediate Similarity NPC14862
0.7115 Intermediate Similarity NPC233379
0.7115 Intermediate Similarity NPC474664
0.7115 Intermediate Similarity NPC264819
0.7113 Intermediate Similarity NPC121825
0.7097 Intermediate Similarity NPC278283
0.7097 Intermediate Similarity NPC478112
0.7093 Intermediate Similarity NPC474280
0.7087 Intermediate Similarity NPC16313
0.7087 Intermediate Similarity NPC469852
0.7087 Intermediate Similarity NPC475802
0.7087 Intermediate Similarity NPC472749
0.7087 Intermediate Similarity NPC9303
0.7087 Intermediate Similarity NPC472751
0.7079 Intermediate Similarity NPC473980
0.7079 Intermediate Similarity NPC473981
0.7079 Intermediate Similarity NPC99651
0.7071 Intermediate Similarity NPC266842
0.7059 Intermediate Similarity NPC4620
0.7053 Intermediate Similarity NPC478110
0.7048 Intermediate Similarity NPC313668
0.7048 Intermediate Similarity NPC315836
0.7048 Intermediate Similarity NPC15218
0.7033 Intermediate Similarity NPC475690
0.7021 Intermediate Similarity NPC45409
0.7019 Intermediate Similarity NPC469853
0.7019 Intermediate Similarity NPC474421
0.7019 Intermediate Similarity NPC72813
0.7019 Intermediate Similarity NPC326994
0.7019 Intermediate Similarity NPC194620
0.7019 Intermediate Similarity NPC324327
0.7011 Intermediate Similarity NPC473948
0.7011 Intermediate Similarity NPC473582
0.701 Intermediate Similarity NPC469692
0.701 Intermediate Similarity NPC469645
0.699 Remote Similarity NPC472748
0.6981 Remote Similarity NPC89408
0.6979 Remote Similarity NPC474232
0.6979 Remote Similarity NPC15059
0.6966 Remote Similarity NPC475699
0.6966 Remote Similarity NPC127526
0.6961 Remote Similarity NPC195510
0.6961 Remote Similarity NPC13171
0.6961 Remote Similarity NPC472754
0.6952 Remote Similarity NPC327106
0.6952 Remote Similarity NPC169888
0.6952 Remote Similarity NPC327286
0.6952 Remote Similarity NPC55972
0.6947 Remote Similarity NPC137368
0.6931 Remote Similarity NPC324667
0.6931 Remote Similarity NPC475949
0.6923 Remote Similarity NPC297440
0.6916 Remote Similarity NPC297945
0.6916 Remote Similarity NPC126897
0.6915 Remote Similarity NPC469910
0.6907 Remote Similarity NPC32552
0.6897 Remote Similarity NPC473489
0.6897 Remote Similarity NPC326504
0.6893 Remote Similarity NPC472755
0.6893 Remote Similarity NPC472750
0.6893 Remote Similarity NPC472747
0.6882 Remote Similarity NPC32676
0.6882 Remote Similarity NPC475035
0.6863 Remote Similarity NPC46998
0.6863 Remote Similarity NPC472753
0.6863 Remote Similarity NPC110443
0.6863 Remote Similarity NPC133907
0.6863 Remote Similarity NPC128733
0.6863 Remote Similarity NPC185141
0.6863 Remote Similarity NPC469851
0.6857 Remote Similarity NPC474285
0.6857 Remote Similarity NPC254538
0.6842 Remote Similarity NPC266957
0.6842 Remote Similarity NPC300779
0.6832 Remote Similarity NPC281608
0.6832 Remote Similarity NPC471144
0.6832 Remote Similarity NPC475284
0.6827 Remote Similarity NPC86095
0.6827 Remote Similarity NPC472756
0.6824 Remote Similarity NPC130618
0.6822 Remote Similarity NPC161816
0.6822 Remote Similarity NPC115257
0.6809 Remote Similarity NPC147921
0.6809 Remote Similarity NPC470124
0.68 Remote Similarity NPC306041
0.6796 Remote Similarity NPC149371
0.6778 Remote Similarity NPC267231
0.6778 Remote Similarity NPC318481
0.6774 Remote Similarity NPC52923
0.6771 Remote Similarity NPC476803
0.6771 Remote Similarity NPC119740
0.6771 Remote Similarity NPC150063
0.6765 Remote Similarity NPC22149
0.6765 Remote Similarity NPC255677
0.6765 Remote Similarity NPC306344
0.6742 Remote Similarity NPC190400
0.6742 Remote Similarity NPC49392
0.6742 Remote Similarity NPC474197
0.6735 Remote Similarity NPC472199
0.6733 Remote Similarity NPC471462
0.6733 Remote Similarity NPC218064
0.6729 Remote Similarity NPC475922
0.6703 Remote Similarity NPC321728
0.6702 Remote Similarity NPC158756
0.6699 Remote Similarity NPC47880
0.6699 Remote Similarity NPC28304
0.6699 Remote Similarity NPC164598
0.6699 Remote Similarity NPC298255
0.6699 Remote Similarity NPC474339
0.6699 Remote Similarity NPC474742
0.6698 Remote Similarity NPC266514
0.6667 Remote Similarity NPC81483
0.6667 Remote Similarity NPC320089
0.6667 Remote Similarity NPC179659
0.6667 Remote Similarity NPC61630
0.6667 Remote Similarity NPC169468
0.6667 Remote Similarity NPC8161
0.6667 Remote Similarity NPC26624
0.6667 Remote Similarity NPC282644
0.6667 Remote Similarity NPC478036
0.6667 Remote Similarity NPC61201
0.6667 Remote Similarity NPC46407
0.6667 Remote Similarity NPC126061
0.6667 Remote Similarity NPC470519
0.6667 Remote Similarity NPC231271
0.6667 Remote Similarity NPC478037
0.6667 Remote Similarity NPC307517
0.6667 Remote Similarity NPC29798
0.6635 Remote Similarity NPC471148
0.6635 Remote Similarity NPC261117
0.6635 Remote Similarity NPC183571
0.6635 Remote Similarity NPC250545
0.6635 Remote Similarity NPC310804
0.6634 Remote Similarity NPC54731
0.6633 Remote Similarity NPC474098
0.6633 Remote Similarity NPC118078
0.6633 Remote Similarity NPC473311
0.6633 Remote Similarity NPC475995
0.6632 Remote Similarity NPC21469
0.6632 Remote Similarity NPC281172
0.6632 Remote Similarity NPC470755
0.6629 Remote Similarity NPC161038
0.6604 Remote Similarity NPC477125
0.66 Remote Similarity NPC294293
0.66 Remote Similarity NPC14322
0.66 Remote Similarity NPC256368
0.66 Remote Similarity NPC472198
0.66 Remote Similarity NPC471496
0.66 Remote Similarity NPC469632
0.6598 Remote Similarity NPC475819
0.6598 Remote Similarity NPC153570
0.6598 Remote Similarity NPC476805
0.6596 Remote Similarity NPC477786
0.6596 Remote Similarity NPC161045
0.6596 Remote Similarity NPC477785
0.6596 Remote Similarity NPC477784
0.6596 Remote Similarity NPC44261
0.6593 Remote Similarity NPC108816
0.6593 Remote Similarity NPC133377
0.6593 Remote Similarity NPC279532
0.6593 Remote Similarity NPC473471
0.6593 Remote Similarity NPC93763
0.6593 Remote Similarity NPC218817
0.6593 Remote Similarity NPC11796
0.6591 Remote Similarity NPC215745
0.6591 Remote Similarity NPC12815
0.6591 Remote Similarity NPC238948
0.6588 Remote Similarity NPC478100
0.6588 Remote Similarity NPC25298
0.6588 Remote Similarity NPC478097
0.6571 Remote Similarity NPC104161
0.6571 Remote Similarity NPC475871
0.6571 Remote Similarity NPC284929
0.6571 Remote Similarity NPC475945
0.6571 Remote Similarity NPC197541
0.6571 Remote Similarity NPC234304
0.6571 Remote Similarity NPC474165
0.6571 Remote Similarity NPC118902
0.6571 Remote Similarity NPC469980

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471156 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
0.6916 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6522 Remote Similarity NPD8516 Approved
0.6522 Remote Similarity NPD8517 Approved
0.6522 Remote Similarity NPD8513 Phase 3
0.6522 Remote Similarity NPD8515 Approved
0.64 Remote Similarity NPD7983 Approved
0.6389 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6346 Remote Similarity NPD4225 Approved
0.6346 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6337 Remote Similarity NPD5778 Approved
0.6337 Remote Similarity NPD5779 Approved
0.6304 Remote Similarity NPD4756 Discovery
0.63 Remote Similarity NPD46 Approved
0.63 Remote Similarity NPD6698 Approved
0.625 Remote Similarity NPD8074 Phase 3
0.622 Remote Similarity NPD6109 Phase 1
0.6186 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6154 Remote Similarity NPD7839 Suspended
0.6105 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6105 Remote Similarity NPD4252 Approved
0.6082 Remote Similarity NPD7154 Phase 3
0.604 Remote Similarity NPD6101 Approved
0.604 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6036 Remote Similarity NPD6686 Approved
0.6034 Remote Similarity NPD7115 Discovery
0.6 Remote Similarity NPD4792 Clinical (unspecified phase)
0.598 Remote Similarity NPD5785 Approved
0.5979 Remote Similarity NPD4270 Approved
0.5979 Remote Similarity NPD4269 Approved
0.5938 Remote Similarity NPD4820 Approved
0.5938 Remote Similarity NPD4819 Approved
0.5938 Remote Similarity NPD4822 Approved
0.5938 Remote Similarity NPD4821 Approved
0.5922 Remote Similarity NPD6411 Approved
0.5922 Remote Similarity NPD7637 Suspended
0.5918 Remote Similarity NPD6110 Phase 1
0.5905 Remote Similarity NPD5695 Phase 3
0.59 Remote Similarity NPD4249 Approved
0.59 Remote Similarity NPD5786 Approved
0.5895 Remote Similarity NPD4268 Approved
0.5895 Remote Similarity NPD4271 Approved
0.5877 Remote Similarity NPD2204 Approved
0.5876 Remote Similarity NPD5369 Approved
0.5862 Remote Similarity NPD3197 Phase 1
0.5843 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5842 Remote Similarity NPD4250 Approved
0.5842 Remote Similarity NPD4251 Approved
0.5825 Remote Similarity NPD7838 Discovery
0.5814 Remote Similarity NPD7966 Clinical (unspecified phase)
0.58 Remote Similarity NPD5363 Approved
0.5789 Remote Similarity NPD6371 Approved
0.5772 Remote Similarity NPD8451 Approved
0.5769 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5758 Remote Similarity NPD5362 Discontinued
0.5755 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5745 Remote Similarity NPD8039 Approved
0.5738 Remote Similarity NPD7830 Approved
0.5738 Remote Similarity NPD7829 Approved
0.5729 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5728 Remote Similarity NPD5370 Suspended
0.5726 Remote Similarity NPD8448 Approved
0.5702 Remote Similarity NPD8444 Approved
0.5698 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5696 Remote Similarity NPD3173 Approved
0.5691 Remote Similarity NPD7492 Approved
0.5691 Remote Similarity NPD8299 Approved
0.5691 Remote Similarity NPD8341 Approved
0.5691 Remote Similarity NPD8340 Approved
0.5691 Remote Similarity NPD8342 Approved
0.569 Remote Similarity NPD6882 Approved
0.566 Remote Similarity NPD5282 Discontinued
0.5657 Remote Similarity NPD5209 Approved
0.5648 Remote Similarity NPD6083 Phase 2
0.5648 Remote Similarity NPD6084 Phase 2
0.5645 Remote Similarity NPD6616 Approved
0.5644 Remote Similarity NPD1733 Clinical (unspecified phase)
0.562 Remote Similarity NPD6319 Approved
0.562 Remote Similarity NPD6054 Approved
0.5619 Remote Similarity NPD5693 Phase 1
0.561 Remote Similarity NPD7642 Approved
0.5603 Remote Similarity NPD7601 Clinical (unspecified phase)
0.56 Remote Similarity NPD7078 Approved

Structure

External Identifiers

PubChem CID   45142131
ChEMBL   CHEMBL2385169
ZINC  

Physicochemical Properties

Molecular Weight:  340.12
ALogP:  -0.8654
MLogP:  2.34
XLogP:  0.097
# Rotatable Bonds:  8
Polar Surface Area:  111.52
# H-Bond Aceptor:  8
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  24

Download Data

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Biological Activities  
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