Natural Product: NPC98868

Natural Product ID:  NPC98868
Common Name:   Sinocalycanchinensin D
IUPAC Name:  
Synonyms:   Sinocalycanchinensin D
Molecular Formula:   C29H42O4
Standard InCHIKey:  ZEQDQOTYIDNORL-GICZAVFUSA-N
Standard InCHI:  InChI=1S/C29H42O4/c1-6-20-8-10-23-27(5)13-11-21(19(3)22-9-7-18(2)25(32)33-22)26(27,4)15-16-29(23)17-28(20,29)14-12-24(30)31/h6-7,19-23H,1,8-17H2,2-5H3,(H,30,31)/t19-,20+,21+,22+,23-,26+,27-,28+,29-/m0/s1
Canonical SMILES:  C=C[C@@H]1CC[C@@H]2[C@]3([C@]1(CCC(=O)O)C3)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H]([C@H]1CC=C(C(=O)O1)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 = 31.7 ug/ml 10785421
NPT83 Cell Line MCF7 Homo sapiens IC50 = 39.2 ug/ml 12141872
NPT2 Others Unspecified IC50 = 26.4 ug/ml 25798528
NPT111 Cell Line K562 Homo sapiens IC50 = 7 ug/ml 18363379
NPT111 Cell Line K562 Homo sapiens IC50 = 16.7 ug/ml 8496706
NPT2 Others Unspecified IC50 = 25.6 ug/ml 22260257

  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 NPC98868 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
0.967 High Similarity NPC33473
0.9247 High Similarity NPC293052
0.8925 High Similarity NPC470113
0.8913 High Similarity NPC66344
0.8866 High Similarity NPC476303
0.8854 High Similarity NPC202705
0.8842 High Similarity NPC476174
0.8788 High Similarity NPC476237
0.8788 High Similarity NPC176883
0.8788 High Similarity NPC297617
0.8776 High Similarity NPC310981
0.8713 High Similarity NPC91034
0.8713 High Similarity NPC475294
0.871 High Similarity NPC177141
0.8696 High Similarity NPC236618
0.8687 High Similarity NPC475320
0.8673 High Similarity NPC201406
0.8627 High Similarity NPC220155
0.8617 High Similarity NPC273199
0.8614 High Similarity NPC266570
0.8614 High Similarity NPC189863
0.8602 High Similarity NPC117122
0.86 High Similarity NPC180204
0.86 High Similarity NPC112009
0.8587 High Similarity NPC186975
0.8571 High Similarity NPC57079
0.8571 High Similarity NPC108368
0.8571 High Similarity NPC252295
0.8571 High Similarity NPC122056
0.8558 High Similarity NPC474315
0.8557 High Similarity NPC307164
0.8557 High Similarity NPC29152
0.8526 High Similarity NPC303697
0.8526 High Similarity NPC476187
0.8515 High Similarity NPC235889
0.8511 High Similarity NPC474844
0.8511 High Similarity NPC174342
0.85 High Similarity NPC32577
0.85 High Similarity NPC155332
0.85 High Similarity NPC114540
0.8495 Intermediate Similarity NPC128644
0.8485 Intermediate Similarity NPC470906
0.8478 Intermediate Similarity NPC65661
0.8469 Intermediate Similarity NPC253826
0.8469 Intermediate Similarity NPC156546
0.8462 Intermediate Similarity NPC16270
0.8462 Intermediate Similarity NPC37116
0.8462 Intermediate Similarity NPC473627
0.8454 Intermediate Similarity NPC281134
0.8454 Intermediate Similarity NPC171395
0.8438 Intermediate Similarity NPC472871
0.8431 Intermediate Similarity NPC181265
0.8404 Intermediate Similarity NPC472870
0.84 Intermediate Similarity NPC118174
0.84 Intermediate Similarity NPC194028
0.84 Intermediate Similarity NPC168319
0.84 Intermediate Similarity NPC99411
0.8351 Intermediate Similarity NPC124207
0.8351 Intermediate Similarity NPC476186
0.8333 Intermediate Similarity NPC473986
0.8333 Intermediate Similarity NPC474018
0.8333 Intermediate Similarity NPC140055
0.8333 Intermediate Similarity NPC167606
0.8333 Intermediate Similarity NPC286528
0.8333 Intermediate Similarity NPC20302
0.8318 Intermediate Similarity NPC67259
0.8318 Intermediate Similarity NPC147912
0.8316 Intermediate Similarity NPC128496
0.8316 Intermediate Similarity NPC5509
0.8316 Intermediate Similarity NPC262043
0.8302 Intermediate Similarity NPC475524
0.8302 Intermediate Similarity NPC100267
0.8302 Intermediate Similarity NPC191620
0.8302 Intermediate Similarity NPC236217
0.8302 Intermediate Similarity NPC69291
0.83 Intermediate Similarity NPC474012
0.83 Intermediate Similarity NPC266955
0.83 Intermediate Similarity NPC476299
0.8286 Intermediate Similarity NPC29133
0.8283 Intermediate Similarity NPC110937
0.8283 Intermediate Similarity NPC108078
0.828 Intermediate Similarity NPC269638
0.828 Intermediate Similarity NPC86316
0.828 Intermediate Similarity NPC29447
0.828 Intermediate Similarity NPC283733
0.828 Intermediate Similarity NPC106416
0.8265 Intermediate Similarity NPC209355
0.8265 Intermediate Similarity NPC84383
0.8257 Intermediate Similarity NPC50774
0.8257 Intermediate Similarity NPC709
0.8252 Intermediate Similarity NPC127790
0.8247 Intermediate Similarity NPC229976
0.8247 Intermediate Similarity NPC38232
0.8247 Intermediate Similarity NPC474736
0.8247 Intermediate Similarity NPC139692
0.8247 Intermediate Similarity NPC476304
0.8242 Intermediate Similarity NPC14203
0.8242 Intermediate Similarity NPC40228
0.8242 Intermediate Similarity NPC229584
0.8229 Intermediate Similarity NPC220454
0.8229 Intermediate Similarity NPC472866
0.8229 Intermediate Similarity NPC212679
0.8229 Intermediate Similarity NPC469595
0.8229 Intermediate Similarity NPC51486
0.8229 Intermediate Similarity NPC471896
0.8218 Intermediate Similarity NPC476223
0.8218 Intermediate Similarity NPC224720
0.8218 Intermediate Similarity NPC476240
0.8218 Intermediate Similarity NPC115899
0.8208 Intermediate Similarity NPC470076
0.8208 Intermediate Similarity NPC470961
0.82 Intermediate Similarity NPC197386
0.82 Intermediate Similarity NPC473155
0.82 Intermediate Similarity NPC235464
0.82 Intermediate Similarity NPC166745
0.82 Intermediate Similarity NPC316598
0.8191 Intermediate Similarity NPC155011
0.8191 Intermediate Similarity NPC472869
0.8191 Intermediate Similarity NPC472505
0.8191 Intermediate Similarity NPC264127
0.819 Intermediate Similarity NPC241927
0.819 Intermediate Similarity NPC258543
0.8182 Intermediate Similarity NPC472941
0.8182 Intermediate Similarity NPC456
0.8182 Intermediate Similarity NPC264954
0.8182 Intermediate Similarity NPC327788
0.8182 Intermediate Similarity NPC162346
0.8182 Intermediate Similarity NPC328371
0.8182 Intermediate Similarity NPC301534
0.8182 Intermediate Similarity NPC250757
0.8172 Intermediate Similarity NPC19849
0.8172 Intermediate Similarity NPC476038
0.8172 Intermediate Similarity NPC472864
0.8172 Intermediate Similarity NPC164577
0.8172 Intermediate Similarity NPC194937
0.8165 Intermediate Similarity NPC183580
0.8165 Intermediate Similarity NPC243065
0.8165 Intermediate Similarity NPC470492
0.8165 Intermediate Similarity NPC470493
0.8165 Intermediate Similarity NPC312824
0.8163 Intermediate Similarity NPC294266
0.8163 Intermediate Similarity NPC476415
0.8155 Intermediate Similarity NPC189616
0.8155 Intermediate Similarity NPC472868
0.8152 Intermediate Similarity NPC200513
0.8148 Intermediate Similarity NPC474181
0.8144 Intermediate Similarity NPC26888
0.8144 Intermediate Similarity NPC190442
0.8144 Intermediate Similarity NPC177641
0.8144 Intermediate Similarity NPC472814
0.8144 Intermediate Similarity NPC74296
0.8144 Intermediate Similarity NPC218301
0.8144 Intermediate Similarity NPC234335
0.8144 Intermediate Similarity NPC110923
0.8144 Intermediate Similarity NPC177037
0.8137 Intermediate Similarity NPC308351
0.8137 Intermediate Similarity NPC271266
0.8137 Intermediate Similarity NPC136289
0.8131 Intermediate Similarity NPC221144
0.8125 Intermediate Similarity NPC285982
0.8125 Intermediate Similarity NPC146554
0.8125 Intermediate Similarity NPC168131
0.8125 Intermediate Similarity NPC474570
0.8119 Intermediate Similarity NPC470074
0.8119 Intermediate Similarity NPC251680
0.8119 Intermediate Similarity NPC476274
0.8119 Intermediate Similarity NPC241221
0.8119 Intermediate Similarity NPC471041
0.8119 Intermediate Similarity NPC227865
0.8119 Intermediate Similarity NPC477720
0.8119 Intermediate Similarity NPC471413
0.8108 Intermediate Similarity NPC474370
0.8105 Intermediate Similarity NPC312561
0.8105 Intermediate Similarity NPC167877
0.8105 Intermediate Similarity NPC58063
0.8105 Intermediate Similarity NPC136948
0.81 Intermediate Similarity NPC475894
0.81 Intermediate Similarity NPC126815
0.81 Intermediate Similarity NPC476253
0.81 Intermediate Similarity NPC151488
0.81 Intermediate Similarity NPC107243
0.81 Intermediate Similarity NPC291634
0.81 Intermediate Similarity NPC2049
0.81 Intermediate Similarity NPC57416
0.81 Intermediate Similarity NPC474343
0.8095 Intermediate Similarity NPC473482
0.8095 Intermediate Similarity NPC475418
0.8095 Intermediate Similarity NPC318363
0.8095 Intermediate Similarity NPC472825
0.8095 Intermediate Similarity NPC61411
0.8085 Intermediate Similarity NPC60350
0.8085 Intermediate Similarity NPC189311
0.8081 Intermediate Similarity NPC173875
0.8081 Intermediate Similarity NPC469599
0.8081 Intermediate Similarity NPC295347
0.8081 Intermediate Similarity NPC183012
0.8081 Intermediate Similarity NPC174948
0.8081 Intermediate Similarity NPC469995
0.8081 Intermediate Similarity NPC318282
0.8077 Intermediate Similarity NPC470309

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98868 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
0.8333 Intermediate Similarity NPD7115 Discovery
0.8247 Intermediate Similarity NPD6399 Phase 3
0.82 Intermediate Similarity NPD7638 Approved
0.8152 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.8119 Intermediate Similarity NPD7640 Approved
0.8119 Intermediate Similarity NPD7639 Approved
0.8021 Intermediate Similarity NPD6672 Approved
0.8021 Intermediate Similarity NPD5737 Approved
0.8 Intermediate Similarity NPD7521 Approved
0.8 Intermediate Similarity NPD7146 Approved
0.8 Intermediate Similarity NPD6684 Approved
0.8 Intermediate Similarity NPD5330 Approved
0.8 Intermediate Similarity NPD6409 Approved
0.8 Intermediate Similarity NPD7334 Approved
0.7921 Intermediate Similarity NPD6084 Phase 2
0.7921 Intermediate Similarity NPD6083 Phase 2
0.7835 Intermediate Similarity NPD6903 Approved
0.7835 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7789 Intermediate Similarity NPD4786 Approved
0.7778 Intermediate Similarity NPD6079 Approved
0.7778 Intermediate Similarity NPD5693 Phase 1
0.7757 Intermediate Similarity NPD6899 Approved
0.7757 Intermediate Similarity NPD6881 Approved
0.7723 Intermediate Similarity NPD5695 Phase 3
0.7723 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7677 Intermediate Similarity NPD5785 Approved
0.767 Intermediate Similarity NPD5696 Approved
0.7664 Intermediate Similarity NPD5697 Approved
0.7624 Intermediate Similarity NPD7748 Approved
0.7615 Intermediate Similarity NPD6883 Approved
0.7615 Intermediate Similarity NPD7290 Approved
0.7615 Intermediate Similarity NPD7102 Approved
0.7604 Intermediate Similarity NPD3666 Approved
0.7604 Intermediate Similarity NPD3665 Phase 1
0.7604 Intermediate Similarity NPD3133 Approved
0.7593 Intermediate Similarity NPD6686 Approved
0.7593 Intermediate Similarity NPD6011 Approved
0.7579 Intermediate Similarity NPD3667 Approved
0.7576 Intermediate Similarity NPD6673 Approved
0.7576 Intermediate Similarity NPD5328 Approved
0.7576 Intermediate Similarity NPD6080 Approved
0.7576 Intermediate Similarity NPD6051 Approved
0.7576 Intermediate Similarity NPD6904 Approved
0.757 Intermediate Similarity NPD7128 Approved
0.757 Intermediate Similarity NPD6675 Approved
0.757 Intermediate Similarity NPD5739 Approved
0.757 Intermediate Similarity NPD6402 Approved
0.7545 Intermediate Similarity NPD6617 Approved
0.7545 Intermediate Similarity NPD6650 Approved
0.7545 Intermediate Similarity NPD6869 Approved
0.7545 Intermediate Similarity NPD6649 Approved
0.7545 Intermediate Similarity NPD6847 Approved
0.7545 Intermediate Similarity NPD8130 Phase 1
0.7526 Intermediate Similarity NPD1694 Approved
0.7523 Intermediate Similarity NPD6012 Approved
0.7523 Intermediate Similarity NPD6014 Approved
0.7523 Intermediate Similarity NPD6013 Approved
0.75 Intermediate Similarity NPD4225 Approved
0.7477 Intermediate Similarity NPD6882 Approved
0.7477 Intermediate Similarity NPD6053 Discontinued
0.7477 Intermediate Similarity NPD8297 Approved
0.7476 Intermediate Similarity NPD5221 Approved
0.7476 Intermediate Similarity NPD5222 Approved
0.7476 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD7632 Discontinued
0.7449 Intermediate Similarity NPD3618 Phase 1
0.7431 Intermediate Similarity NPD7320 Approved
0.7426 Intermediate Similarity NPD7637 Suspended
0.7426 Intermediate Similarity NPD8035 Phase 2
0.7426 Intermediate Similarity NPD5284 Approved
0.7426 Intermediate Similarity NPD7515 Phase 2
0.7426 Intermediate Similarity NPD5281 Approved
0.7426 Intermediate Similarity NPD8034 Phase 2
0.7404 Intermediate Similarity NPD7902 Approved
0.7404 Intermediate Similarity NPD5173 Approved
0.74 Intermediate Similarity NPD4753 Phase 2
0.7396 Intermediate Similarity NPD4221 Approved
0.7396 Intermediate Similarity NPD4223 Phase 3
0.7379 Intermediate Similarity NPD5210 Approved
0.7379 Intermediate Similarity NPD4629 Approved
0.7364 Intermediate Similarity NPD6372 Approved
0.7364 Intermediate Similarity NPD6373 Approved
0.7347 Intermediate Similarity NPD5329 Approved
0.7347 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD5701 Approved
0.732 Intermediate Similarity NPD5362 Discontinued
0.73 Intermediate Similarity NPD5208 Approved
0.729 Intermediate Similarity NPD5211 Phase 2
0.7282 Intermediate Similarity NPD6001 Approved
0.7281 Intermediate Similarity NPD6868 Approved
0.7273 Intermediate Similarity NPD6098 Approved
0.7273 Intermediate Similarity NPD5279 Phase 3
0.7273 Intermediate Similarity NPD5690 Phase 2
0.7264 Intermediate Similarity NPD5286 Approved
0.7264 Intermediate Similarity NPD5285 Approved
0.7264 Intermediate Similarity NPD4696 Approved
0.7255 Intermediate Similarity NPD6050 Approved
0.7255 Intermediate Similarity NPD5694 Approved
0.7248 Intermediate Similarity NPD6008 Approved
0.7245 Intermediate Similarity NPD3668 Phase 3
0.7245 Intermediate Similarity NPD4197 Approved
0.7232 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD5223 Approved
0.7188 Intermediate Similarity NPD4695 Discontinued
0.7184 Intermediate Similarity NPD4202 Approved
0.7172 Intermediate Similarity NPD5363 Approved
0.7157 Intermediate Similarity NPD5692 Phase 3
0.7157 Intermediate Similarity NPD5207 Approved
0.7156 Intermediate Similarity NPD5141 Approved
0.7155 Intermediate Similarity NPD6335 Approved
0.7143 Intermediate Similarity NPD4697 Phase 3
0.7143 Intermediate Similarity NPD4788 Approved
0.7143 Intermediate Similarity NPD7604 Phase 2
0.713 Intermediate Similarity NPD5225 Approved
0.713 Intermediate Similarity NPD4633 Approved
0.713 Intermediate Similarity NPD5226 Approved
0.713 Intermediate Similarity NPD5224 Approved
0.7115 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD7900 Approved
0.7105 Intermediate Similarity NPD4632 Approved
0.7103 Intermediate Similarity NPD6404 Discontinued
0.71 Intermediate Similarity NPD4693 Phase 3
0.71 Intermediate Similarity NPD4623 Approved
0.71 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD5205 Approved
0.71 Intermediate Similarity NPD4689 Approved
0.71 Intermediate Similarity NPD4688 Approved
0.71 Intermediate Similarity NPD4138 Approved
0.71 Intermediate Similarity NPD4519 Discontinued
0.71 Intermediate Similarity NPD4690 Approved
0.7094 Intermediate Similarity NPD7101 Approved
0.7094 Intermediate Similarity NPD7100 Approved
0.7087 Intermediate Similarity NPD6411 Approved
0.7083 Intermediate Similarity NPD4195 Approved
0.7075 Intermediate Similarity NPD4755 Approved
0.7069 Intermediate Similarity NPD6317 Approved
0.7064 Intermediate Similarity NPD5174 Approved
0.7064 Intermediate Similarity NPD5175 Approved
0.7059 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD5209 Approved
0.703 Intermediate Similarity NPD3573 Approved
0.7027 Intermediate Similarity NPD6412 Phase 2
0.7025 Intermediate Similarity NPD7507 Approved
0.7021 Intermediate Similarity NPD7339 Approved
0.7021 Intermediate Similarity NPD6942 Approved
0.7009 Intermediate Similarity NPD6314 Approved
0.7009 Intermediate Similarity NPD6313 Approved
0.6991 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6991 Remote Similarity NPD6371 Approved
0.699 Remote Similarity NPD46 Approved
0.699 Remote Similarity NPD6698 Approved
0.6983 Remote Similarity NPD6274 Approved
0.6979 Remote Similarity NPD3617 Approved
0.6975 Remote Similarity NPD7503 Approved
0.697 Remote Similarity NPD7154 Phase 3
0.6944 Remote Similarity NPD4700 Approved
0.6931 Remote Similarity NPD4694 Approved
0.6931 Remote Similarity NPD5280 Approved
0.6923 Remote Similarity NPD6009 Approved
0.6916 Remote Similarity NPD5959 Approved
0.69 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6893 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6893 Remote Similarity NPD6101 Approved
0.6891 Remote Similarity NPD6319 Approved
0.6875 Remote Similarity NPD6614 Approved
0.6869 Remote Similarity NPD4270 Approved
0.6869 Remote Similarity NPD4269 Approved
0.6857 Remote Similarity NPD5778 Approved
0.6857 Remote Similarity NPD5779 Approved
0.6855 Remote Similarity NPD7319 Approved
0.6842 Remote Similarity NPD8039 Approved
0.6837 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6837 Remote Similarity NPD7525 Registered
0.6833 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6833 Remote Similarity NPD5983 Phase 2
0.6832 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6814 Remote Similarity NPD4730 Approved
0.6814 Remote Similarity NPD5168 Approved
0.6814 Remote Similarity NPD4729 Approved
0.6803 Remote Similarity NPD7492 Approved
0.68 Remote Similarity NPD5331 Approved
0.68 Remote Similarity NPD6695 Phase 3
0.68 Remote Similarity NPD5332 Approved
0.6774 Remote Similarity NPD4747 Approved
0.6774 Remote Similarity NPD4691 Approved
0.6771 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6771 Remote Similarity NPD6117 Approved
0.6768 Remote Similarity NPD4790 Discontinued
0.6768 Remote Similarity NPD5369 Approved
0.6768 Remote Similarity NPD6902 Approved
0.6765 Remote Similarity NPD5786 Approved
0.6757 Remote Similarity NPD4754 Approved
0.6757 Remote Similarity NPD6052 Approved
0.675 Remote Similarity NPD6054 Approved
0.6748 Remote Similarity NPD6336 Discontinued
0.6748 Remote Similarity NPD6616 Approved
0.6746 Remote Similarity NPD7260 Phase 2

Structure

External Identifiers

PubChem CID   54585242
ChEMBL   CHEMBL1774188
ZINC  

Physicochemical Properties

Molecular Weight:  454.31
ALogP:  2.7421
MLogP:  4.21
XLogP:  9.259
# Rotatable Bonds:  11
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  33

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Structure MOL file  
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Biological Activities  
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