Natural Product: NPC165969

Natural Product ID:  NPC165969
Common Name:   n.a.
IUPAC Name:  
Synonyms:   3Beta-Formyloxyresibufogenin; Resibufogenin-3-Formate
Molecular Formula:   C25H32O5
Standard InCHIKey:  ANZIXHORKDWMAO-XHMVMRONSA-N
Standard InCHI:  InChI=1S/C25H32O5/c1-23-9-7-17(29-14-26)11-16(23)4-5-19-18(23)8-10-24(2)20(12-21-25(19,24)30-21)15-3-6-22(27)28-13-15/h3,6,13-14,16-21H,4-5,7-12H2,1-2H3/t16-,17+,18+,19-,20-,21-,23+,24-,25-/m1/s1
Canonical SMILES:  O=CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)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
NPO11981 Bufo gargarizans Species Bufonidae Eukaryota TCMID*
NPO8733 Duttaphrynus melanostictus Species Bufonidae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 = 3.4 ug/ml 11575946
NPT116 Cell Line HL-60 Homo sapiens IC50 = 1 ug/ml 11575946
NPT1366 Cell Line MH60 Mus musculus IC50 = 8.1 ug/ml 11575946
NPT1081 Cell Line BXPC-3 Homo sapiens IC50 = 1.6 ug/ml 11575946
NPT83 Cell Line MCF7 Homo sapiens IC50 = 0.6 ug/ml 11575946
NPT395 Cell Line SF-268 Homo sapiens IC50 = 0.38 ug/ml 11575946
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 0.53 ug/ml 11575946
NPT575 Cell Line KM-20L2 Homo sapiens IC50 = 0.54 ug/ml 11575946
NPT90 Cell Line DU-145 Homo sapiens IC50 = 0.42 ug/ml 11575946
NPT1366 Cell Line MH60 Mus musculus IC50 > 60700 nM 15620253

  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 NPC165969 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
0.94 High Similarity NPC43063
0.94 High Similarity NPC79298
0.9126 High Similarity NPC103491
0.91 High Similarity NPC171014
0.8922 High Similarity NPC295843
0.8868 High Similarity NPC171126
0.8846 High Similarity NPC75389
0.8762 High Similarity NPC16270
0.875 High Similarity NPC275060
0.875 High Similarity NPC304276
0.875 High Similarity NPC137462
0.8624 High Similarity NPC157380
0.8624 High Similarity NPC185287
0.8598 High Similarity NPC44537
0.8585 High Similarity NPC12795
0.8545 High Similarity NPC16701
0.8519 High Similarity NPC73050
0.8505 High Similarity NPC183603
0.8468 Intermediate Similarity NPC213761
0.8468 Intermediate Similarity NPC278681
0.8468 Intermediate Similarity NPC35171
0.8426 Intermediate Similarity NPC247760
0.8393 Intermediate Similarity NPC112936
0.8367 Intermediate Similarity NPC302280
0.835 Intermediate Similarity NPC194028
0.835 Intermediate Similarity NPC168319
0.8349 Intermediate Similarity NPC241977
0.8349 Intermediate Similarity NPC154815
0.8319 Intermediate Similarity NPC312481
0.8257 Intermediate Similarity NPC214005
0.8257 Intermediate Similarity NPC150228
0.823 Intermediate Similarity NPC257610
0.8208 Intermediate Similarity NPC189863
0.8174 Intermediate Similarity NPC6193
0.8163 Intermediate Similarity NPC473879
0.807 Intermediate Similarity NPC145074
0.807 Intermediate Similarity NPC41123
0.807 Intermediate Similarity NPC184555
0.807 Intermediate Similarity NPC114939
0.8053 Intermediate Similarity NPC146786
0.8041 Intermediate Similarity NPC474013
0.8039 Intermediate Similarity NPC474909
0.8037 Intermediate Similarity NPC266570
0.8034 Intermediate Similarity NPC159499
0.8019 Intermediate Similarity NPC297617
0.8017 Intermediate Similarity NPC55602
0.8 Intermediate Similarity NPC273199
0.8 Intermediate Similarity NPC247701
0.8 Intermediate Similarity NPC222875
0.8 Intermediate Similarity NPC268829
0.8 Intermediate Similarity NPC25177
0.8 Intermediate Similarity NPC295110
0.798 Intermediate Similarity NPC93411
0.7941 Intermediate Similarity NPC201725
0.79 Intermediate Similarity NPC177141
0.7885 Intermediate Similarity NPC231751
0.7876 Intermediate Similarity NPC232564
0.7876 Intermediate Similarity NPC113425
0.7864 Intermediate Similarity NPC281134
0.7864 Intermediate Similarity NPC33473
0.785 Intermediate Similarity NPC97487
0.785 Intermediate Similarity NPC189588
0.785 Intermediate Similarity NPC196471
0.785 Intermediate Similarity NPC187302
0.785 Intermediate Similarity NPC10232
0.785 Intermediate Similarity NPC160583
0.781 Intermediate Similarity NPC181147
0.781 Intermediate Similarity NPC92275
0.78 Intermediate Similarity NPC106332
0.7797 Intermediate Similarity NPC233041
0.7788 Intermediate Similarity NPC260796
0.7788 Intermediate Similarity NPC299654
0.7788 Intermediate Similarity NPC16967
0.7778 Intermediate Similarity NPC286153
0.7767 Intermediate Similarity NPC471994
0.7767 Intermediate Similarity NPC120351
0.7767 Intermediate Similarity NPC166143
0.7745 Intermediate Similarity NPC177641
0.7714 Intermediate Similarity NPC151488
0.7714 Intermediate Similarity NPC110937
0.7714 Intermediate Similarity NPC2049
0.7706 Intermediate Similarity NPC119855
0.7706 Intermediate Similarity NPC220217
0.7706 Intermediate Similarity NPC186668
0.7699 Intermediate Similarity NPC122056
0.7685 Intermediate Similarity NPC180204
0.7685 Intermediate Similarity NPC112009
0.7685 Intermediate Similarity NPC472821
0.7679 Intermediate Similarity NPC284162
0.7679 Intermediate Similarity NPC255401
0.7679 Intermediate Similarity NPC262083
0.7679 Intermediate Similarity NPC471484
0.7672 Intermediate Similarity NPC264954
0.767 Intermediate Similarity NPC38232
0.767 Intermediate Similarity NPC476304
0.7664 Intermediate Similarity NPC310981
0.7664 Intermediate Similarity NPC298233
0.7658 Intermediate Similarity NPC475030
0.7653 Intermediate Similarity NPC139206
0.7652 Intermediate Similarity NPC290693
0.7647 Intermediate Similarity NPC475965
0.7647 Intermediate Similarity NPC474842
0.7642 Intermediate Similarity NPC278673
0.7642 Intermediate Similarity NPC57079
0.7642 Intermediate Similarity NPC98868
0.7642 Intermediate Similarity NPC218107
0.7642 Intermediate Similarity NPC108368
0.7619 Intermediate Similarity NPC475380
0.7619 Intermediate Similarity NPC190713
0.7619 Intermediate Similarity NPC209297
0.7619 Intermediate Similarity NPC194132
0.7615 Intermediate Similarity NPC200861
0.7615 Intermediate Similarity NPC272632
0.7615 Intermediate Similarity NPC472822
0.7607 Intermediate Similarity NPC474370
0.7596 Intermediate Similarity NPC38830
0.7596 Intermediate Similarity NPC140277
0.7596 Intermediate Similarity NPC476186
0.7596 Intermediate Similarity NPC191521
0.7589 Intermediate Similarity NPC238850
0.7583 Intermediate Similarity NPC179261
0.7576 Intermediate Similarity NPC306951
0.7573 Intermediate Similarity NPC329842
0.7573 Intermediate Similarity NPC110923
0.7573 Intermediate Similarity NPC74296
0.757 Intermediate Similarity NPC201406
0.757 Intermediate Similarity NPC251680
0.757 Intermediate Similarity NPC470906
0.757 Intermediate Similarity NPC472826
0.757 Intermediate Similarity NPC290802
0.7565 Intermediate Similarity NPC268213
0.7547 Intermediate Similarity NPC99726
0.7547 Intermediate Similarity NPC475446
0.7547 Intermediate Similarity NPC10057
0.7547 Intermediate Similarity NPC311241
0.7547 Intermediate Similarity NPC141401
0.7541 Intermediate Similarity NPC221414
0.7525 Intermediate Similarity NPC264546
0.7524 Intermediate Similarity NPC472441
0.7523 Intermediate Similarity NPC475526
0.7523 Intermediate Similarity NPC329345
0.7523 Intermediate Similarity NPC85742
0.7523 Intermediate Similarity NPC473283
0.7522 Intermediate Similarity NPC470076
0.7522 Intermediate Similarity NPC474315
0.7522 Intermediate Similarity NPC470960
0.7521 Intermediate Similarity NPC153085
0.7521 Intermediate Similarity NPC268326
0.75 Intermediate Similarity NPC162615
0.75 Intermediate Similarity NPC214697
0.75 Intermediate Similarity NPC205034
0.75 Intermediate Similarity NPC140055
0.75 Intermediate Similarity NPC473678
0.75 Intermediate Similarity NPC167606
0.75 Intermediate Similarity NPC152778
0.75 Intermediate Similarity NPC20302
0.75 Intermediate Similarity NPC470492
0.75 Intermediate Similarity NPC286528
0.7479 Intermediate Similarity NPC153700
0.7479 Intermediate Similarity NPC88326
0.7478 Intermediate Similarity NPC69576
0.7478 Intermediate Similarity NPC31354
0.7478 Intermediate Similarity NPC471633
0.7478 Intermediate Similarity NPC84949
0.7477 Intermediate Similarity NPC72647
0.7477 Intermediate Similarity NPC107806
0.7477 Intermediate Similarity NPC252295
0.7476 Intermediate Similarity NPC310479
0.746 Intermediate Similarity NPC289700
0.746 Intermediate Similarity NPC62172
0.7456 Intermediate Similarity NPC476163
0.7456 Intermediate Similarity NPC475970
0.7455 Intermediate Similarity NPC472868
0.7453 Intermediate Similarity NPC151725
0.7453 Intermediate Similarity NPC122324
0.7453 Intermediate Similarity NPC114743
0.7453 Intermediate Similarity NPC106425
0.7453 Intermediate Similarity NPC307164
0.7453 Intermediate Similarity NPC195366
0.744 Intermediate Similarity NPC248703
0.7436 Intermediate Similarity NPC50774
0.7436 Intermediate Similarity NPC709
0.7431 Intermediate Similarity NPC320447
0.7431 Intermediate Similarity NPC32577
0.7431 Intermediate Similarity NPC155332
0.7431 Intermediate Similarity NPC114540
0.7419 Intermediate Similarity NPC155529
0.7417 Intermediate Similarity NPC204812
0.7414 Intermediate Similarity NPC199428
0.7414 Intermediate Similarity NPC5311
0.7414 Intermediate Similarity NPC193382
0.7414 Intermediate Similarity NPC99620
0.7414 Intermediate Similarity NPC310341
0.7411 Intermediate Similarity NPC61411
0.7407 Intermediate Similarity NPC227865
0.7404 Intermediate Similarity NPC212948
0.74 Intermediate Similarity NPC96055
0.74 Intermediate Similarity NPC318515
0.7395 Intermediate Similarity NPC470878
0.7395 Intermediate Similarity NPC233500

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC165969 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
0.7845 Intermediate Similarity NPD7503 Approved
0.7723 Intermediate Similarity NPD6051 Approved
0.7642 Intermediate Similarity NPD7638 Approved
0.757 Intermediate Similarity NPD7639 Approved
0.757 Intermediate Similarity NPD7640 Approved
0.75 Intermediate Similarity NPD7115 Discovery
0.7288 Intermediate Similarity NPD7328 Approved
0.7288 Intermediate Similarity NPD7327 Approved
0.7282 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD7516 Approved
0.7196 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD8294 Approved
0.7167 Intermediate Similarity NPD8377 Approved
0.7107 Intermediate Similarity NPD8296 Approved
0.7107 Intermediate Similarity NPD8378 Approved
0.7107 Intermediate Similarity NPD8033 Approved
0.7107 Intermediate Similarity NPD8380 Approved
0.7107 Intermediate Similarity NPD8335 Approved
0.7107 Intermediate Similarity NPD8379 Approved
0.7105 Intermediate Similarity NPD6881 Approved
0.7105 Intermediate Similarity NPD6899 Approved
0.7087 Intermediate Similarity NPD6409 Approved
0.7087 Intermediate Similarity NPD5330 Approved
0.7087 Intermediate Similarity NPD6684 Approved
0.7087 Intermediate Similarity NPD7521 Approved
0.7087 Intermediate Similarity NPD7334 Approved
0.7087 Intermediate Similarity NPD7146 Approved
0.708 Intermediate Similarity NPD6008 Approved
0.7075 Intermediate Similarity NPD5693 Phase 1
0.7018 Intermediate Similarity NPD5697 Approved
0.7016 Intermediate Similarity NPD7507 Approved
0.6983 Remote Similarity NPD7290 Approved
0.6983 Remote Similarity NPD6883 Approved
0.6983 Remote Similarity NPD7102 Approved
0.6964 Remote Similarity NPD7632 Discontinued
0.6957 Remote Similarity NPD6011 Approved
0.6952 Remote Similarity NPD6903 Approved
0.693 Remote Similarity NPD6402 Approved
0.693 Remote Similarity NPD7128 Approved
0.693 Remote Similarity NPD6675 Approved
0.693 Remote Similarity NPD5739 Approved
0.6923 Remote Similarity NPD6617 Approved
0.6923 Remote Similarity NPD6847 Approved
0.6923 Remote Similarity NPD8130 Phase 1
0.6923 Remote Similarity NPD6650 Approved
0.6923 Remote Similarity NPD6869 Approved
0.6923 Remote Similarity NPD6649 Approved
0.6916 Remote Similarity NPD5694 Approved
0.6916 Remote Similarity NPD6050 Approved
0.6897 Remote Similarity NPD6012 Approved
0.6897 Remote Similarity NPD6013 Approved
0.6897 Remote Similarity NPD6014 Approved
0.6887 Remote Similarity NPD6080 Approved
0.6887 Remote Similarity NPD6904 Approved
0.6887 Remote Similarity NPD6673 Approved
0.6864 Remote Similarity NPD8297 Approved
0.6864 Remote Similarity NPD6882 Approved
0.6863 Remote Similarity NPD4752 Clinical (unspecified phase)
0.685 Remote Similarity NPD7319 Approved
0.6832 Remote Similarity NPD7525 Registered
0.6822 Remote Similarity NPD5207 Approved
0.6822 Remote Similarity NPD5692 Phase 3
0.681 Remote Similarity NPD7320 Approved
0.6792 Remote Similarity NPD5737 Approved
0.6792 Remote Similarity NPD6672 Approved
0.6789 Remote Similarity NPD6001 Approved
0.6789 Remote Similarity NPD7748 Approved
0.6789 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6789 Remote Similarity NPD7900 Approved
0.6786 Remote Similarity NPD6648 Approved
0.6757 Remote Similarity NPD6083 Phase 2
0.6757 Remote Similarity NPD6084 Phase 2
0.6752 Remote Similarity NPD6372 Approved
0.6752 Remote Similarity NPD6373 Approved
0.6733 Remote Similarity NPD4195 Approved
0.6724 Remote Similarity NPD5701 Approved
0.6698 Remote Similarity NPD3573 Approved
0.6696 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD1694 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6639 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6637 Remote Similarity NPD5286 Approved
0.6637 Remote Similarity NPD4696 Approved
0.6637 Remote Similarity NPD5285 Approved
0.6636 Remote Similarity NPD5208 Approved
0.6607 Remote Similarity NPD7902 Approved
0.6606 Remote Similarity NPD7515 Phase 2
0.6606 Remote Similarity NPD6079 Approved
0.6606 Remote Similarity NPD5284 Approved
0.6606 Remote Similarity NPD8034 Phase 2
0.6606 Remote Similarity NPD8035 Phase 2
0.6606 Remote Similarity NPD5281 Approved
0.6604 Remote Similarity NPD6098 Approved
0.6585 Remote Similarity NPD6335 Approved
0.6583 Remote Similarity NPD6053 Discontinued
0.6579 Remote Similarity NPD5223 Approved
0.6577 Remote Similarity NPD5695 Phase 3
0.6552 Remote Similarity NPD5141 Approved
0.6549 Remote Similarity NPD5696 Approved
0.6545 Remote Similarity NPD6399 Phase 3
0.6545 Remote Similarity NPD4202 Approved
0.6538 Remote Similarity NPD5209 Approved
0.6532 Remote Similarity NPD7101 Approved
0.6532 Remote Similarity NPD7100 Approved
0.6529 Remote Similarity NPD4632 Approved
0.6522 Remote Similarity NPD5224 Approved
0.6522 Remote Similarity NPD5225 Approved
0.6522 Remote Similarity NPD4633 Approved
0.6522 Remote Similarity NPD5226 Approved
0.6512 Remote Similarity NPD7736 Approved
0.6509 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6504 Remote Similarity NPD6317 Approved
0.6466 Remote Similarity NPD5175 Approved
0.6466 Remote Similarity NPD5174 Approved
0.646 Remote Similarity NPD5959 Approved
0.646 Remote Similarity NPD4755 Approved
0.6457 Remote Similarity NPD7604 Phase 2
0.6455 Remote Similarity NPD7637 Suspended
0.6452 Remote Similarity NPD6313 Approved
0.6452 Remote Similarity NPD6314 Approved
0.6441 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6435 Remote Similarity NPD5344 Discontinued
0.6429 Remote Similarity NPD5654 Approved
0.6423 Remote Similarity NPD6274 Approved
0.6422 Remote Similarity NPD5328 Approved
0.6393 Remote Similarity NPD6858 Approved
0.6393 Remote Similarity NPD7094 Approved
0.6372 Remote Similarity NPD5221 Approved
0.6372 Remote Similarity NPD5222 Approved
0.6372 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6371 Remote Similarity NPD6009 Approved
0.6349 Remote Similarity NPD6319 Approved
0.6348 Remote Similarity NPD4700 Approved
0.6333 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6321 Remote Similarity NPD4788 Approved
0.6321 Remote Similarity NPD6695 Phase 3
0.6316 Remote Similarity NPD5173 Approved
0.6303 Remote Similarity NPD6614 Approved
0.6299 Remote Similarity NPD5983 Phase 2
0.6299 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6296 Remote Similarity NPD3618 Phase 1
0.6293 Remote Similarity NPD4159 Approved
0.629 Remote Similarity NPD6868 Approved
0.6283 Remote Similarity NPD5210 Approved
0.6283 Remote Similarity NPD4629 Approved
0.6281 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6279 Remote Similarity NPD7492 Approved
0.6275 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6273 Remote Similarity NPD4753 Phase 2
0.6262 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6262 Remote Similarity NPD3666 Approved
0.6262 Remote Similarity NPD3133 Approved
0.6262 Remote Similarity NPD3665 Phase 1
0.625 Remote Similarity NPD2685 Clinical (unspecified phase)
0.625 Remote Similarity NPD6686 Approved
0.625 Remote Similarity NPD7645 Phase 2
0.625 Remote Similarity NPD4729 Approved
0.625 Remote Similarity NPD6370 Approved
0.625 Remote Similarity NPD4730 Approved
0.6239 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6238 Remote Similarity NPD4785 Approved
0.6238 Remote Similarity NPD4784 Approved
0.6238 Remote Similarity NPD6924 Approved
0.6238 Remote Similarity NPD6926 Approved
0.6231 Remote Similarity NPD6616 Approved
0.6231 Remote Similarity NPD6336 Discontinued
0.6228 Remote Similarity NPD4697 Phase 3
0.6226 Remote Similarity NPD4221 Approved
0.6226 Remote Similarity NPD4223 Phase 3
0.6224 Remote Similarity NPD7236 Approved
0.622 Remote Similarity NPD6054 Approved
0.6216 Remote Similarity NPD5785 Approved
0.6204 Remote Similarity NPD5329 Approved
0.62 Remote Similarity NPD4243 Approved
0.6186 Remote Similarity NPD6052 Approved
0.6186 Remote Similarity NPD4754 Approved
0.6183 Remote Similarity NPD7078 Approved
0.6176 Remote Similarity NPD7339 Approved
0.6176 Remote Similarity NPD6942 Approved
0.6172 Remote Similarity NPD6908 Approved
0.6172 Remote Similarity NPD6909 Approved
0.6167 Remote Similarity NPD6412 Phase 2
0.6148 Remote Similarity NPD5248 Approved
0.6148 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6148 Remote Similarity NPD5247 Approved
0.6148 Remote Similarity NPD4634 Approved
0.6148 Remote Similarity NPD5251 Approved
0.6148 Remote Similarity NPD5169 Approved
0.6148 Remote Similarity NPD5249 Phase 3
0.6148 Remote Similarity NPD5135 Approved
0.6148 Remote Similarity NPD5250 Approved
0.6147 Remote Similarity NPD4694 Approved
0.6147 Remote Similarity NPD5690 Phase 2
0.6147 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6147 Remote Similarity NPD5280 Approved
0.6129 Remote Similarity NPD8133 Approved
0.6126 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6117 Remote Similarity NPD6933 Approved
0.6116 Remote Similarity NPD5128 Approved
0.6111 Remote Similarity NPD4786 Approved

Structure

External Identifiers

PubChem CID   10916635
ChEMBL   CHEMBL486810
ZINC  

Physicochemical Properties

Molecular Weight:  412.22
ALogP:  0.2032
MLogP:  3.66
XLogP:  4.617
# Rotatable Bonds:  5
Polar Surface Area:  65.13
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  6
# Heavy Atoms:  30

Download Data

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