Natural Product: NPC293052

Natural Product ID:  NPC293052
Common Name:   Sinocalycanchinensin C
IUPAC Name:  
Synonyms:   Sinocalycanchinensin C
Molecular Formula:   C49H82O4
Standard InCHIKey:  KIXAYBXRVFMHKU-RCWCAHRPSA-N
Standard InCHI:  InChI=1S/C49H82O4/c1-11-41-24-25-43-47(10)29-26-42(39(7)22-15-23-40(8)45(51)52)46(47,9)31-32-49(43)34-48(41,49)30-27-44(50)53-33-28-38(6)21-14-20-37(5)19-13-18-36(4)17-12-16-35(2)3/h11,23,28,35-37,39,41-43H,1,12-22,24-27,29-34H2,2-10H3,(H,51,52)/b38-28+,40-23-/t36-,37-,39-,41-,42-,43+,46-,47+,48-,49+/m1/s1
Canonical SMILES:  C=C[C@@H]1CC[C@@H]2[C@]3([C@]1(CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C3)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(C(=O)O)/C)C)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
NPO33379 sinocalycanthus chinensis Species NA NA Leaves PMID[21493075]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 > 100 ug/ml 12828465
NPT83 Cell Line MCF7 Homo sapiens IC50 > 100 ug/ml 15165148
NPT2 Others Unspecified IC50 > 100 ug/ml 23252603
NPT111 Cell Line K562 Homo sapiens IC50 > 100 ug/ml 18651728
NPT2 Others Unspecified IC50 > 100 ug/ml 21332115

  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 NPC293052 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
0.9659 High Similarity NPC470113
0.9432 High Similarity NPC66344
0.9247 High Similarity NPC98868
0.9205 High Similarity NPC236618
0.9091 High Similarity NPC186975
0.9011 High Similarity NPC476187
0.8925 High Similarity NPC33473
0.8889 High Similarity NPC117122
0.8804 High Similarity NPC473986
0.8804 High Similarity NPC474018
0.8791 High Similarity NPC174342
0.8764 High Similarity NPC65661
0.8764 High Similarity NPC283733
0.8723 High Similarity NPC476174
0.871 High Similarity NPC472871
0.8681 High Similarity NPC472870
0.8673 High Similarity NPC476237
0.8652 High Similarity NPC472864
0.8652 High Similarity NPC476038
0.8652 High Similarity NPC164577
0.8652 High Similarity NPC194937
0.8652 High Similarity NPC19849
0.8632 High Similarity NPC29152
0.8571 High Similarity NPC128644
0.8557 High Similarity NPC476303
0.8556 High Similarity NPC86316
0.8556 High Similarity NPC106416
0.8542 High Similarity NPC156546
0.8539 High Similarity NPC97913
0.8523 High Similarity NPC14203
0.8523 High Similarity NPC40228
0.8523 High Similarity NPC229584
0.8495 Intermediate Similarity NPC472866
0.8485 Intermediate Similarity NPC180204
0.8485 Intermediate Similarity NPC176883
0.8469 Intermediate Similarity NPC118174
0.8462 Intermediate Similarity NPC472869
0.8454 Intermediate Similarity NPC57079
0.8454 Intermediate Similarity NPC108368
0.8444 Intermediate Similarity NPC472865
0.8427 Intermediate Similarity NPC200513
0.8421 Intermediate Similarity NPC124207
0.8416 Intermediate Similarity NPC475294
0.8404 Intermediate Similarity NPC477783
0.8387 Intermediate Similarity NPC262043
0.8387 Intermediate Similarity NPC5509
0.8384 Intermediate Similarity NPC32577
0.8384 Intermediate Similarity NPC155332
0.8384 Intermediate Similarity NPC114540
0.8367 Intermediate Similarity NPC201406
0.8367 Intermediate Similarity NPC266955
0.8352 Intermediate Similarity NPC269638
0.8351 Intermediate Similarity NPC202705
0.8351 Intermediate Similarity NPC253826
0.8333 Intermediate Similarity NPC171395
0.8333 Intermediate Similarity NPC84383
0.8316 Intermediate Similarity NPC38232
0.83 Intermediate Similarity NPC72151
0.83 Intermediate Similarity NPC329345
0.83 Intermediate Similarity NPC475526
0.83 Intermediate Similarity NPC112009
0.83 Intermediate Similarity NPC473283
0.8298 Intermediate Similarity NPC51486
0.8298 Intermediate Similarity NPC477782
0.8295 Intermediate Similarity NPC158846
0.8283 Intermediate Similarity NPC115899
0.8283 Intermediate Similarity NPC224720
0.8283 Intermediate Similarity NPC476240
0.8283 Intermediate Similarity NPC476223
0.8283 Intermediate Similarity NPC99411
0.8265 Intermediate Similarity NPC252295
0.8247 Intermediate Similarity NPC250757
0.8247 Intermediate Similarity NPC301534
0.8247 Intermediate Similarity NPC307164
0.8242 Intermediate Similarity NPC248758
0.8235 Intermediate Similarity NPC91034
0.8211 Intermediate Similarity NPC472814
0.8211 Intermediate Similarity NPC177037
0.82 Intermediate Similarity NPC320447
0.82 Intermediate Similarity NPC475320
0.8191 Intermediate Similarity NPC251528
0.8191 Intermediate Similarity NPC474570
0.8191 Intermediate Similarity NPC168131
0.8191 Intermediate Similarity NPC177141
0.8182 Intermediate Similarity NPC198240
0.8182 Intermediate Similarity NPC477720
0.8182 Intermediate Similarity NPC241221
0.8182 Intermediate Similarity NPC476274
0.8182 Intermediate Similarity NPC470074
0.8182 Intermediate Similarity NPC470906
0.8173 Intermediate Similarity NPC16270
0.8172 Intermediate Similarity NPC136948
0.8163 Intermediate Similarity NPC110937
0.8163 Intermediate Similarity NPC476253
0.8155 Intermediate Similarity NPC220155
0.8152 Intermediate Similarity NPC60350
0.8152 Intermediate Similarity NPC29447
0.8152 Intermediate Similarity NPC30984
0.8152 Intermediate Similarity NPC189311
0.8144 Intermediate Similarity NPC209355
0.8137 Intermediate Similarity NPC266570
0.8137 Intermediate Similarity NPC127790
0.8137 Intermediate Similarity NPC189863
0.8137 Intermediate Similarity NPC181265
0.8125 Intermediate Similarity NPC139692
0.8125 Intermediate Similarity NPC476304
0.8125 Intermediate Similarity NPC472303
0.8125 Intermediate Similarity NPC115021
0.8125 Intermediate Similarity NPC151722
0.8119 Intermediate Similarity NPC297617
0.8113 Intermediate Similarity NPC122056
0.8105 Intermediate Similarity NPC471896
0.8105 Intermediate Similarity NPC477147
0.8105 Intermediate Similarity NPC477149
0.81 Intermediate Similarity NPC168319
0.81 Intermediate Similarity NPC194028
0.81 Intermediate Similarity NPC310981
0.8095 Intermediate Similarity NPC474315
0.809 Intermediate Similarity NPC327674
0.8081 Intermediate Similarity NPC316598
0.8068 Intermediate Similarity NPC61952
0.8061 Intermediate Similarity NPC234993
0.8061 Intermediate Similarity NPC456
0.8061 Intermediate Similarity NPC29952
0.8061 Intermediate Similarity NPC327788
0.8061 Intermediate Similarity NPC242848
0.8061 Intermediate Similarity NPC134072
0.8061 Intermediate Similarity NPC470801
0.8061 Intermediate Similarity NPC472941
0.8043 Intermediate Similarity NPC178025
0.8043 Intermediate Similarity NPC165064
0.8043 Intermediate Similarity NPC16287
0.8043 Intermediate Similarity NPC181743
0.8041 Intermediate Similarity NPC476415
0.8041 Intermediate Similarity NPC476186
0.8039 Intermediate Similarity NPC235889
0.8039 Intermediate Similarity NPC472868
0.8021 Intermediate Similarity NPC110923
0.8021 Intermediate Similarity NPC289479
0.8021 Intermediate Similarity NPC177641
0.8021 Intermediate Similarity NPC23217
0.8021 Intermediate Similarity NPC204341
0.8021 Intermediate Similarity NPC179517
0.8021 Intermediate Similarity NPC303697
0.8021 Intermediate Similarity NPC74296
0.8021 Intermediate Similarity NPC165904
0.8019 Intermediate Similarity NPC264634
0.8019 Intermediate Similarity NPC475524
0.8019 Intermediate Similarity NPC100267
0.8 Intermediate Similarity NPC471413
0.8 Intermediate Similarity NPC128496
0.8 Intermediate Similarity NPC310236
0.8 Intermediate Similarity NPC473627
0.8 Intermediate Similarity NPC285982
0.8 Intermediate Similarity NPC214387
0.8 Intermediate Similarity NPC37116
0.8 Intermediate Similarity NPC251680
0.8 Intermediate Similarity NPC471041
0.7981 Intermediate Similarity NPC472825
0.7981 Intermediate Similarity NPC475418
0.7981 Intermediate Similarity NPC473482
0.7981 Intermediate Similarity NPC318363
0.798 Intermediate Similarity NPC475709
0.798 Intermediate Similarity NPC2049
0.798 Intermediate Similarity NPC474343
0.798 Intermediate Similarity NPC208094
0.798 Intermediate Similarity NPC475894
0.798 Intermediate Similarity NPC107243
0.7979 Intermediate Similarity NPC476293
0.7979 Intermediate Similarity NPC312561
0.7979 Intermediate Similarity NPC167877
0.7978 Intermediate Similarity NPC239098
0.7963 Intermediate Similarity NPC148458
0.7959 Intermediate Similarity NPC295347
0.7938 Intermediate Similarity NPC476416
0.7938 Intermediate Similarity NPC169343
0.7938 Intermediate Similarity NPC474736
0.7935 Intermediate Similarity NPC474790
0.7935 Intermediate Similarity NPC22611
0.7935 Intermediate Similarity NPC279639
0.7935 Intermediate Similarity NPC215893
0.7935 Intermediate Similarity NPC167103
0.7935 Intermediate Similarity NPC474976
0.7935 Intermediate Similarity NPC3856
0.7921 Intermediate Similarity NPC471412
0.7921 Intermediate Similarity NPC63249
0.7921 Intermediate Similarity NPC146822
0.7921 Intermediate Similarity NPC282524
0.7917 Intermediate Similarity NPC175628
0.7917 Intermediate Similarity NPC474842
0.7917 Intermediate Similarity NPC476437
0.7917 Intermediate Similarity NPC281942
0.7917 Intermediate Similarity NPC475965
0.7917 Intermediate Similarity NPC232426
0.7917 Intermediate Similarity NPC111585
0.7917 Intermediate Similarity NPC159748
0.7917 Intermediate Similarity NPC148414
0.7917 Intermediate Similarity NPC476369
0.7917 Intermediate Similarity NPC101651
0.7917 Intermediate Similarity NPC273199

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC293052 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
0.8427 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7640 Approved
0.8 Intermediate Similarity NPD7639 Approved
0.79 Intermediate Similarity NPD7638 Approved
0.7895 Intermediate Similarity NPD6672 Approved
0.7895 Intermediate Similarity NPD5737 Approved
0.789 Intermediate Similarity NPD7115 Discovery
0.78 Intermediate Similarity NPD6083 Phase 2
0.78 Intermediate Similarity NPD6084 Phase 2
0.7755 Intermediate Similarity NPD6399 Phase 3
0.7684 Intermediate Similarity NPD7521 Approved
0.7684 Intermediate Similarity NPD7334 Approved
0.7684 Intermediate Similarity NPD6684 Approved
0.7684 Intermediate Similarity NPD7146 Approved
0.7684 Intermediate Similarity NPD5330 Approved
0.7684 Intermediate Similarity NPD6409 Approved
0.7653 Intermediate Similarity NPD5693 Phase 1
0.76 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD5695 Phase 3
0.7551 Intermediate Similarity NPD5785 Approved
0.7549 Intermediate Similarity NPD5696 Approved
0.7526 Intermediate Similarity NPD6903 Approved
0.7526 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7748 Approved
0.7477 Intermediate Similarity NPD6881 Approved
0.7477 Intermediate Similarity NPD6899 Approved
0.7475 Intermediate Similarity NPD6079 Approved
0.7449 Intermediate Similarity NPD6673 Approved
0.7449 Intermediate Similarity NPD6080 Approved
0.7449 Intermediate Similarity NPD6904 Approved
0.7431 Intermediate Similarity NPD8130 Phase 1
0.7396 Intermediate Similarity NPD1694 Approved
0.7391 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD5697 Approved
0.7379 Intermediate Similarity NPD4225 Approved
0.7364 Intermediate Similarity NPD8297 Approved
0.7339 Intermediate Similarity NPD7290 Approved
0.7339 Intermediate Similarity NPD7102 Approved
0.7339 Intermediate Similarity NPD6883 Approved
0.7333 Intermediate Similarity NPD7632 Discontinued
0.7315 Intermediate Similarity NPD6686 Approved
0.7315 Intermediate Similarity NPD6011 Approved
0.7308 Intermediate Similarity NPD6404 Discontinued
0.73 Intermediate Similarity NPD5281 Approved
0.73 Intermediate Similarity NPD8035 Phase 2
0.73 Intermediate Similarity NPD8034 Phase 2
0.73 Intermediate Similarity NPD7637 Suspended
0.73 Intermediate Similarity NPD5284 Approved
0.7292 Intermediate Similarity NPD3133 Approved
0.7292 Intermediate Similarity NPD4786 Approved
0.7292 Intermediate Similarity NPD3666 Approved
0.7292 Intermediate Similarity NPD3665 Phase 1
0.729 Intermediate Similarity NPD5739 Approved
0.729 Intermediate Similarity NPD6675 Approved
0.729 Intermediate Similarity NPD7128 Approved
0.729 Intermediate Similarity NPD6402 Approved
0.7282 Intermediate Similarity NPD7902 Approved
0.7273 Intermediate Similarity NPD6650 Approved
0.7273 Intermediate Similarity NPD6869 Approved
0.7273 Intermediate Similarity NPD6649 Approved
0.7273 Intermediate Similarity NPD5328 Approved
0.7273 Intermediate Similarity NPD6847 Approved
0.7273 Intermediate Similarity NPD6051 Approved
0.7273 Intermediate Similarity NPD4753 Phase 2
0.7273 Intermediate Similarity NPD6617 Approved
0.7263 Intermediate Similarity NPD4223 Phase 3
0.7263 Intermediate Similarity NPD4221 Approved
0.7255 Intermediate Similarity NPD4629 Approved
0.7255 Intermediate Similarity NPD5210 Approved
0.7253 Intermediate Similarity NPD8039 Approved
0.7248 Intermediate Similarity NPD6014 Approved
0.7248 Intermediate Similarity NPD6013 Approved
0.7248 Intermediate Similarity NPD6012 Approved
0.7216 Intermediate Similarity NPD5329 Approved
0.7207 Intermediate Similarity NPD6882 Approved
0.7188 Intermediate Similarity NPD5362 Discontinued
0.7184 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7184 Intermediate Similarity NPD5221 Approved
0.7184 Intermediate Similarity NPD5222 Approved
0.7172 Intermediate Similarity NPD5208 Approved
0.717 Intermediate Similarity NPD5211 Phase 2
0.7157 Intermediate Similarity NPD6001 Approved
0.7156 Intermediate Similarity NPD7320 Approved
0.7143 Intermediate Similarity NPD4519 Discontinued
0.7143 Intermediate Similarity NPD3618 Phase 1
0.7143 Intermediate Similarity NPD4623 Approved
0.7143 Intermediate Similarity NPD5690 Phase 2
0.7143 Intermediate Similarity NPD6098 Approved
0.7129 Intermediate Similarity NPD6050 Approved
0.7129 Intermediate Similarity NPD5694 Approved
0.7129 Intermediate Similarity NPD7515 Phase 2
0.7115 Intermediate Similarity NPD5173 Approved
0.7113 Intermediate Similarity NPD4197 Approved
0.7091 Intermediate Similarity NPD6372 Approved
0.7091 Intermediate Similarity NPD6373 Approved
0.7083 Intermediate Similarity NPD3667 Approved
0.7064 Intermediate Similarity NPD5701 Approved
0.7041 Intermediate Similarity NPD5363 Approved
0.7041 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD5141 Approved
0.703 Intermediate Similarity NPD5692 Phase 3
0.703 Intermediate Similarity NPD5207 Approved
0.7018 Intermediate Similarity NPD6868 Approved
0.701 Intermediate Similarity NPD4788 Approved
0.699 Remote Similarity NPD7901 Clinical (unspecified phase)
0.699 Remote Similarity NPD7900 Approved
0.6981 Remote Similarity NPD5286 Approved
0.6981 Remote Similarity NPD5285 Approved
0.6981 Remote Similarity NPD4696 Approved
0.697 Remote Similarity NPD4138 Approved
0.697 Remote Similarity NPD4693 Phase 3
0.697 Remote Similarity NPD4688 Approved
0.697 Remote Similarity NPD4690 Approved
0.697 Remote Similarity NPD5205 Approved
0.697 Remote Similarity NPD5279 Phase 3
0.697 Remote Similarity NPD4689 Approved
0.697 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6964 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6947 Remote Similarity NPD4195 Approved
0.6916 Remote Similarity NPD5223 Approved
0.6907 Remote Similarity NPD5209 Approved
0.6903 Remote Similarity NPD6053 Discontinued
0.69 Remote Similarity NPD3573 Approved
0.6897 Remote Similarity NPD6335 Approved
0.6893 Remote Similarity NPD4202 Approved
0.6891 Remote Similarity NPD7604 Phase 2
0.6875 Remote Similarity NPD6371 Approved
0.6875 Remote Similarity NPD4695 Discontinued
0.6857 Remote Similarity NPD4697 Phase 3
0.6852 Remote Similarity NPD4633 Approved
0.6852 Remote Similarity NPD5226 Approved
0.6852 Remote Similarity NPD5225 Approved
0.6852 Remote Similarity NPD5224 Approved
0.6842 Remote Similarity NPD4632 Approved
0.6842 Remote Similarity NPD3617 Approved
0.6838 Remote Similarity NPD7101 Approved
0.6838 Remote Similarity NPD7100 Approved
0.6837 Remote Similarity NPD7154 Phase 3
0.6818 Remote Similarity NPD6008 Approved
0.681 Remote Similarity NPD6317 Approved
0.68 Remote Similarity NPD5280 Approved
0.68 Remote Similarity NPD4694 Approved
0.6792 Remote Similarity NPD5959 Approved
0.6792 Remote Similarity NPD4755 Approved
0.6789 Remote Similarity NPD5174 Approved
0.6789 Remote Similarity NPD5175 Approved
0.6786 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6777 Remote Similarity NPD7507 Approved
0.6768 Remote Similarity NPD3668 Phase 3
0.6765 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6762 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6757 Remote Similarity NPD6412 Phase 2
0.6757 Remote Similarity NPD6614 Approved
0.6752 Remote Similarity NPD6314 Approved
0.6752 Remote Similarity NPD6313 Approved
0.6735 Remote Similarity NPD4270 Approved
0.6735 Remote Similarity NPD4269 Approved
0.6731 Remote Similarity NPD5778 Approved
0.6731 Remote Similarity NPD5779 Approved
0.6726 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6724 Remote Similarity NPD6274 Approved
0.6701 Remote Similarity NPD5790 Clinical (unspecified phase)
0.67 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6698 Approved
0.6699 Remote Similarity NPD46 Approved
0.6667 Remote Similarity NPD5331 Approved
0.6667 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD4700 Approved
0.6667 Remote Similarity NPD5332 Approved
0.6667 Remote Similarity NPD6695 Phase 3
0.6639 Remote Similarity NPD6319 Approved
0.6636 Remote Similarity NPD6052 Approved
0.6635 Remote Similarity NPD6411 Approved
0.6634 Remote Similarity NPD5786 Approved
0.6633 Remote Similarity NPD6902 Approved
0.6633 Remote Similarity NPD4790 Discontinued
0.663 Remote Similarity NPD4691 Approved
0.663 Remote Similarity NPD4747 Approved
0.6613 Remote Similarity NPD7319 Approved
0.6604 Remote Similarity NPD5654 Approved
0.66 Remote Similarity NPD7338 Clinical (unspecified phase)
0.66 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6596 Remote Similarity NPD4058 Approved
0.6583 Remote Similarity NPD7503 Approved
0.6583 Remote Similarity NPD5983 Phase 2
0.6583 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6571 Remote Similarity NPD5133 Approved
0.6569 Remote Similarity NPD7750 Discontinued
0.6566 Remote Similarity NPD6435 Approved
0.6557 Remote Similarity NPD7492 Approved
0.6549 Remote Similarity NPD4729 Approved
0.6549 Remote Similarity NPD5168 Approved
0.6549 Remote Similarity NPD4730 Approved
0.6545 Remote Similarity NPD5091 Approved
0.6542 Remote Similarity NPD7732 Phase 3
0.6542 Remote Similarity NPD7614 Phase 1
0.6538 Remote Similarity NPD7838 Discovery
0.6532 Remote Similarity NPD7736 Approved
0.6531 Remote Similarity NPD4822 Approved
0.6531 Remote Similarity NPD4820 Approved

Structure

External Identifiers

PubChem CID   54583325
ChEMBL   CHEMBL1774187
ZINC  

Physicochemical Properties

Molecular Weight:  734.62
ALogP:  5.29
MLogP:  6.41
XLogP:  20.293
# Rotatable Bonds:  34
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  53

Download Data

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Biological Activities  
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