Natural Product: NPC299396

Natural Product ID:  NPC299396
Common Name:   15-Deoxybudlein A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H22O6
Standard InCHIKey:  QATUWZPYBIHFFR-JWHLFBEVSA-N
Standard InCHI:  InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-8,14-15,17H,4,9H2,1-3,5H3/b10-6-,11-7-/t14-,15-,17+,20-/m1/s1
Canonical SMILES:  C/C=C(C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/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
NPO7824 Ticorea pedicellata NA NA NA UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT983 Protein Complex Nuclear factor NF-kappa-B complex Homo sapiens IC100 = 0.005 nM 15537359
NPT721 Individual Protein Nuclear factor NF-kappa-B p65 subunit Homo sapiens IC100 = 0.005 nM 16570920

  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 NPC299396 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 NPC301596
0.9778 High Similarity NPC172998
0.9667 High Similarity NPC273197
0.9667 High Similarity NPC234339
0.9468 High Similarity NPC303653
0.9468 High Similarity NPC197835
0.9468 High Similarity NPC291500
0.9468 High Similarity NPC140591
0.9468 High Similarity NPC189609
0.89 High Similarity NPC38154
0.8333 Intermediate Similarity NPC474338
0.8316 Intermediate Similarity NPC20713
0.828 Intermediate Similarity NPC475703
0.8261 Intermediate Similarity NPC215364
0.8242 Intermediate Similarity NPC128429
0.8211 Intermediate Similarity NPC469718
0.8211 Intermediate Similarity NPC329857
0.8191 Intermediate Similarity NPC469653
0.8191 Intermediate Similarity NPC471047
0.8191 Intermediate Similarity NPC475906
0.8191 Intermediate Similarity NPC469628
0.8191 Intermediate Similarity NPC469631
0.8172 Intermediate Similarity NPC50637
0.8172 Intermediate Similarity NPC284902
0.8144 Intermediate Similarity NPC473330
0.8144 Intermediate Similarity NPC140543
0.8144 Intermediate Similarity NPC473316
0.8105 Intermediate Similarity NPC166919
0.8105 Intermediate Similarity NPC64913
0.8105 Intermediate Similarity NPC242877
0.8085 Intermediate Similarity NPC160138
0.8081 Intermediate Similarity NPC471462
0.8065 Intermediate Similarity NPC130030
0.8061 Intermediate Similarity NPC474947
0.8043 Intermediate Similarity NPC474703
0.8022 Intermediate Similarity NPC141810
0.8022 Intermediate Similarity NPC25684
0.8022 Intermediate Similarity NPC281949
0.8022 Intermediate Similarity NPC301477
0.8021 Intermediate Similarity NPC312042
0.8021 Intermediate Similarity NPC179394
0.8021 Intermediate Similarity NPC144133
0.8021 Intermediate Similarity NPC80875
0.802 Intermediate Similarity NPC164598
0.802 Intermediate Similarity NPC474339
0.8 Intermediate Similarity NPC187268
0.8 Intermediate Similarity NPC475902
0.798 Intermediate Similarity NPC476275
0.7979 Intermediate Similarity NPC279859
0.7979 Intermediate Similarity NPC107787
0.7979 Intermediate Similarity NPC38576
0.7961 Intermediate Similarity NPC471143
0.7961 Intermediate Similarity NPC477510
0.7959 Intermediate Similarity NPC477131
0.7959 Intermediate Similarity NPC476267
0.7957 Intermediate Similarity NPC115786
0.7938 Intermediate Similarity NPC32494
0.7938 Intermediate Similarity NPC175842
0.7935 Intermediate Similarity NPC173609
0.7917 Intermediate Similarity NPC295312
0.79 Intermediate Similarity NPC471140
0.79 Intermediate Similarity NPC471490
0.7895 Intermediate Similarity NPC231889
0.7879 Intermediate Similarity NPC304886
0.7872 Intermediate Similarity NPC78089
0.7865 Intermediate Similarity NPC123360
0.7857 Intermediate Similarity NPC228451
0.7857 Intermediate Similarity NPC475838
0.7857 Intermediate Similarity NPC59646
0.7857 Intermediate Similarity NPC125674
0.7849 Intermediate Similarity NPC272814
0.7849 Intermediate Similarity NPC318468
0.7843 Intermediate Similarity NPC476270
0.7843 Intermediate Similarity NPC264477
0.7843 Intermediate Similarity NPC477511
0.7835 Intermediate Similarity NPC475748
0.7835 Intermediate Similarity NPC62815
0.7835 Intermediate Similarity NPC475855
0.7826 Intermediate Similarity NPC42470
0.7826 Intermediate Similarity NPC471325
0.7802 Intermediate Similarity NPC617
0.7802 Intermediate Similarity NPC178277
0.7802 Intermediate Similarity NPC270126
0.78 Intermediate Similarity NPC17585
0.7789 Intermediate Similarity NPC64153
0.7778 Intermediate Similarity NPC474247
0.7778 Intermediate Similarity NPC469632
0.7778 Intermediate Similarity NPC470521
0.7767 Intermediate Similarity NPC149371
0.7755 Intermediate Similarity NPC133698
0.7755 Intermediate Similarity NPC166110
0.7732 Intermediate Similarity NPC151770
0.7708 Intermediate Similarity NPC471739
0.77 Intermediate Similarity NPC67584
0.77 Intermediate Similarity NPC471492
0.7692 Intermediate Similarity NPC128276
0.7692 Intermediate Similarity NPC475871
0.7692 Intermediate Similarity NPC475945
0.7684 Intermediate Similarity NPC235792
0.7677 Intermediate Similarity NPC81419
0.7677 Intermediate Similarity NPC135776
0.7677 Intermediate Similarity NPC179746
0.7677 Intermediate Similarity NPC476300
0.7677 Intermediate Similarity NPC475912
0.7677 Intermediate Similarity NPC475657
0.7677 Intermediate Similarity NPC248193
0.767 Intermediate Similarity NPC201718
0.767 Intermediate Similarity NPC185141
0.767 Intermediate Similarity NPC110443
0.767 Intermediate Similarity NPC128733
0.767 Intermediate Similarity NPC47880
0.767 Intermediate Similarity NPC474742
0.767 Intermediate Similarity NPC133907
0.767 Intermediate Similarity NPC46998
0.767 Intermediate Similarity NPC15993
0.766 Intermediate Similarity NPC170286
0.766 Intermediate Similarity NPC170377
0.766 Intermediate Similarity NPC475947
0.766 Intermediate Similarity NPC250315
0.7653 Intermediate Similarity NPC3436
0.7653 Intermediate Similarity NPC51004
0.7647 Intermediate Similarity NPC279561
0.7647 Intermediate Similarity NPC208233
0.7647 Intermediate Similarity NPC54843
0.7647 Intermediate Similarity NPC473326
0.7642 Intermediate Similarity NPC470192
0.764 Intermediate Similarity NPC476355
0.7629 Intermediate Similarity NPC202672
0.7624 Intermediate Similarity NPC279621
0.7624 Intermediate Similarity NPC230800
0.7624 Intermediate Similarity NPC213078
0.7624 Intermediate Similarity NPC473333
0.7624 Intermediate Similarity NPC35498
0.7619 Intermediate Similarity NPC474741
0.7615 Intermediate Similarity NPC66108
0.7609 Intermediate Similarity NPC63649
0.7609 Intermediate Similarity NPC472965
0.7609 Intermediate Similarity NPC264227
0.7604 Intermediate Similarity NPC162071
0.7604 Intermediate Similarity NPC305475
0.7604 Intermediate Similarity NPC475461
0.7604 Intermediate Similarity NPC261721
0.76 Intermediate Similarity NPC470010
0.76 Intermediate Similarity NPC262133
0.76 Intermediate Similarity NPC127019
0.76 Intermediate Similarity NPC476596
0.76 Intermediate Similarity NPC198853
0.76 Intermediate Similarity NPC323008
0.76 Intermediate Similarity NPC121825
0.76 Intermediate Similarity NPC470013
0.7596 Intermediate Similarity NPC471148
0.7596 Intermediate Similarity NPC324017
0.7596 Intermediate Similarity NPC320019
0.7596 Intermediate Similarity NPC474747
0.7582 Intermediate Similarity NPC97516
0.7582 Intermediate Similarity NPC476794
0.7582 Intermediate Similarity NPC65603
0.7582 Intermediate Similarity NPC171204
0.7582 Intermediate Similarity NPC57744
0.7582 Intermediate Similarity NPC471225
0.7582 Intermediate Similarity NPC141789
0.7582 Intermediate Similarity NPC476028
0.7582 Intermediate Similarity NPC180290
0.7582 Intermediate Similarity NPC470240
0.7576 Intermediate Similarity NPC32944
0.7576 Intermediate Similarity NPC193396
0.7576 Intermediate Similarity NPC12172
0.7576 Intermediate Similarity NPC30515
0.7576 Intermediate Similarity NPC470520
0.7576 Intermediate Similarity NPC208886
0.7576 Intermediate Similarity NPC131209
0.7576 Intermediate Similarity NPC184463
0.7573 Intermediate Similarity NPC469551
0.7573 Intermediate Similarity NPC477512
0.7553 Intermediate Similarity NPC221231
0.7553 Intermediate Similarity NPC471326
0.7551 Intermediate Similarity NPC4986
0.7551 Intermediate Similarity NPC142159
0.7551 Intermediate Similarity NPC475971
0.7551 Intermediate Similarity NPC95364
0.7551 Intermediate Similarity NPC225283
0.7551 Intermediate Similarity NPC473564
0.7551 Intermediate Similarity NPC307411
0.7549 Intermediate Similarity NPC2666
0.7549 Intermediate Similarity NPC161493
0.7527 Intermediate Similarity NPC281132
0.7527 Intermediate Similarity NPC474510
0.7527 Intermediate Similarity NPC302426
0.7526 Intermediate Similarity NPC266957
0.7525 Intermediate Similarity NPC36954
0.7525 Intermediate Similarity NPC52044
0.7525 Intermediate Similarity NPC14961
0.7525 Intermediate Similarity NPC270013
0.7525 Intermediate Similarity NPC224689
0.7525 Intermediate Similarity NPC471141
0.7525 Intermediate Similarity NPC213698
0.7524 Intermediate Similarity NPC271059
0.7524 Intermediate Similarity NPC25666
0.7524 Intermediate Similarity NPC472755
0.75 Intermediate Similarity NPC476598

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC299396 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
0.7551 Intermediate Similarity NPD1695 Approved
0.7477 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD5282 Discontinued
0.732 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.6961 Remote Similarity NPD46 Approved
0.6961 Remote Similarity NPD6698 Approved
0.6961 Remote Similarity NPD7838 Discovery
0.6842 Remote Similarity NPD4756 Discovery
0.6837 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6814 Remote Similarity NPD6371 Approved
0.68 Remote Similarity NPD1694 Approved
0.6733 Remote Similarity NPD4249 Approved
0.6696 Remote Similarity NPD6053 Discontinued
0.6667 Remote Similarity NPD4250 Approved
0.6667 Remote Similarity NPD5209 Approved
0.6667 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2067 Discontinued
0.6667 Remote Similarity NPD4251 Approved
0.6609 Remote Similarity NPD8413 Clinical (unspecified phase)
0.66 Remote Similarity NPD7154 Phase 3
0.6571 Remote Similarity NPD7983 Approved
0.6491 Remote Similarity NPD6686 Approved
0.6476 Remote Similarity NPD5785 Approved
0.646 Remote Similarity NPD6008 Approved
0.6455 Remote Similarity NPD6648 Approved
0.6415 Remote Similarity NPD5693 Phase 1
0.6374 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6355 Remote Similarity NPD5778 Approved
0.6355 Remote Similarity NPD5779 Approved
0.6321 Remote Similarity NPD5692 Phase 3
0.6311 Remote Similarity NPD5363 Approved
0.6289 Remote Similarity NPD8039 Approved
0.6286 Remote Similarity NPD6672 Approved
0.6286 Remote Similarity NPD5737 Approved
0.6262 Remote Similarity NPD5694 Approved
0.6262 Remote Similarity NPD6050 Approved
0.6261 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6239 Remote Similarity NPD5695 Phase 3
0.6216 Remote Similarity NPD4225 Approved
0.6216 Remote Similarity NPD5696 Approved
0.6202 Remote Similarity NPD7260 Phase 2
0.6168 Remote Similarity NPD5207 Approved
0.6154 Remote Similarity NPD6845 Suspended
0.6154 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6126 Remote Similarity NPD6084 Phase 2
0.6126 Remote Similarity NPD6083 Phase 2
0.6121 Remote Similarity NPD5697 Approved
0.6117 Remote Similarity NPD5362 Discontinued
0.6117 Remote Similarity NPD6110 Phase 1
0.6106 Remote Similarity NPD5344 Discontinued
0.6102 Remote Similarity NPD5955 Clinical (unspecified phase)
0.609 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6078 Remote Similarity NPD5369 Approved
0.6075 Remote Similarity NPD6080 Approved
0.6075 Remote Similarity NPD6904 Approved
0.6075 Remote Similarity NPD6673 Approved
0.6071 Remote Similarity NPD7638 Approved
0.6068 Remote Similarity NPD7320 Approved
0.6068 Remote Similarity NPD6899 Approved
0.6068 Remote Similarity NPD6881 Approved
0.605 Remote Similarity NPD6650 Approved
0.605 Remote Similarity NPD6649 Approved
0.6036 Remote Similarity NPD7839 Suspended
0.6034 Remote Similarity NPD6402 Approved
0.6034 Remote Similarity NPD5739 Approved
0.6034 Remote Similarity NPD7128 Approved
0.6034 Remote Similarity NPD6675 Approved
0.6019 Remote Similarity NPD4270 Approved
0.6019 Remote Similarity NPD6435 Approved
0.6019 Remote Similarity NPD4269 Approved
0.6018 Remote Similarity NPD7639 Approved
0.6018 Remote Similarity NPD7640 Approved
0.6017 Remote Similarity NPD6373 Approved
0.6017 Remote Similarity NPD6012 Approved
0.6017 Remote Similarity NPD6372 Approved
0.6017 Remote Similarity NPD6014 Approved
0.6017 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6017 Remote Similarity NPD6013 Approved
0.6 Remote Similarity NPD8516 Approved
0.6 Remote Similarity NPD8515 Approved
0.6 Remote Similarity NPD8517 Approved
0.6 Remote Similarity NPD8513 Phase 3
0.5984 Remote Similarity NPD7492 Approved
0.5983 Remote Similarity NPD5701 Approved
0.5981 Remote Similarity NPD6903 Approved
0.598 Remote Similarity NPD5790 Clinical (unspecified phase)
0.598 Remote Similarity NPD4819 Approved
0.598 Remote Similarity NPD4820 Approved
0.598 Remote Similarity NPD4822 Approved
0.598 Remote Similarity NPD4821 Approved
0.5966 Remote Similarity NPD7290 Approved
0.5966 Remote Similarity NPD7102 Approved
0.5966 Remote Similarity NPD6883 Approved
0.5946 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5946 Remote Similarity NPD5654 Approved
0.5943 Remote Similarity NPD7334 Approved
0.5943 Remote Similarity NPD5330 Approved
0.5943 Remote Similarity NPD6684 Approved
0.5943 Remote Similarity NPD7521 Approved
0.5943 Remote Similarity NPD5786 Approved
0.5943 Remote Similarity NPD7146 Approved
0.5943 Remote Similarity NPD6409 Approved
0.5938 Remote Similarity NPD6616 Approved
0.5935 Remote Similarity NPD7115 Discovery
0.5932 Remote Similarity NPD6011 Approved
0.5926 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5926 Remote Similarity NPD6101 Approved
0.592 Remote Similarity NPD6319 Approved
0.592 Remote Similarity NPD6054 Approved
0.5917 Remote Similarity NPD6869 Approved
0.5917 Remote Similarity NPD6617 Approved
0.5917 Remote Similarity NPD8130 Phase 1
0.5917 Remote Similarity NPD6847 Approved
0.5909 Remote Similarity NPD6399 Phase 3
0.5891 Remote Similarity NPD7078 Approved
0.5873 Remote Similarity NPD6016 Approved
0.5873 Remote Similarity NPD6015 Approved
0.5868 Remote Similarity NPD8297 Approved
0.5868 Remote Similarity NPD6882 Approved
0.5856 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5856 Remote Similarity NPD7900 Approved
0.5854 Remote Similarity NPD690 Clinical (unspecified phase)
0.5846 Remote Similarity NPD7736 Approved
0.5841 Remote Similarity NPD5959 Approved
0.5833 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5827 Remote Similarity NPD8080 Discontinued
0.5827 Remote Similarity NPD5988 Approved
0.5827 Remote Similarity NPD6370 Approved
0.5825 Remote Similarity NPD4252 Approved
0.5825 Remote Similarity NPD5368 Approved
0.5825 Remote Similarity NPD4695 Discontinued
0.582 Remote Similarity NPD4632 Approved
0.5818 Remote Similarity NPD6411 Approved
0.5818 Remote Similarity NPD7637 Suspended
0.5818 Remote Similarity NPD5281 Approved
0.5818 Remote Similarity NPD5284 Approved
0.5814 Remote Similarity NPD7507 Approved
0.5806 Remote Similarity NPD6009 Approved
0.5794 Remote Similarity NPD6059 Approved
0.5794 Remote Similarity NPD6098 Approved
0.5794 Remote Similarity NPD5279 Phase 3
0.5789 Remote Similarity NPD3704 Approved
0.5785 Remote Similarity NPD2181 Clinical (unspecified phase)
0.5785 Remote Similarity NPD2204 Approved
0.5784 Remote Similarity NPD4271 Approved
0.5784 Remote Similarity NPD4268 Approved
0.5784 Remote Similarity NPD5784 Clinical (unspecified phase)
0.578 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5769 Remote Similarity NPD8293 Discontinued
0.5769 Remote Similarity NPD8074 Phase 3
0.576 Remote Similarity NPD7641 Discontinued
0.5758 Remote Similarity NPD6007 Clinical (unspecified phase)
0.5755 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5748 Remote Similarity NPD7503 Approved
0.5748 Remote Similarity NPD5983 Phase 2
0.5726 Remote Similarity NPD6274 Approved
0.5714 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6001 Approved
0.5702 Remote Similarity NPD7902 Approved
0.5682 Remote Similarity NPD7319 Approved
0.568 Remote Similarity NPD7500 Approved
0.5669 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5667 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5664 Remote Similarity NPD5210 Approved
0.5664 Remote Similarity NPD4629 Approved
0.566 Remote Similarity NPD5332 Approved
0.566 Remote Similarity NPD5331 Approved
0.5659 Remote Similarity NPD7830 Approved
0.5659 Remote Similarity NPD7642 Approved
0.5659 Remote Similarity NPD7604 Phase 2
0.5659 Remote Similarity NPD7829 Approved
0.5656 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5641 Remote Similarity NPD5211 Phase 2
0.5638 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5636 Remote Similarity NPD4753 Phase 2
0.5625 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5625 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5619 Remote Similarity NPD4790 Discontinued
0.5607 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5603 Remote Similarity NPD5286 Approved
0.5603 Remote Similarity NPD5285 Approved
0.5603 Remote Similarity NPD4696 Approved

Structure

External Identifiers

PubChem CID   14314511
ChEMBL   CHEMBL371161
ZINC  

Physicochemical Properties

Molecular Weight:  358.14
ALogP:  2.0973
MLogP:  3
XLogP:  2.137
# Rotatable Bonds:  7
Polar Surface Area:  78.9
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  26

Download Data

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