Natural Product: NPC96621

Natural Product ID:  NPC96621
Common Name:   Microclavatin
IUPAC Name:  
Synonyms:   Microclavatin
Molecular Formula:   C20H28O3
Standard InCHIKey:  XMAKUNDAGAVHGP-XWUHLNSPSA-N
Standard InCHI:  InChI=1S/C20H28O3/c1-12-6-7-14-15(19(14,3)4)11-13(2)16(21)8-9-20(5)18(23-20)17(22)10-12/h8-9,11-12,14-15,18H,6-7,10H2,1-5H3/b9-8+,13-11+/t12-,14-,15+,18-,20+/m0/s1
Canonical SMILES:  C[C@H]1CC[C@H]2[C@H](C2(C)C)/C=C(C)/C(=O)/C=C/[C@@]2([C@H](C(=O)C1)O2)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
NPO24528 Metschnikowia pulcherrima Species Metschnikowiaceae Eukaryota UNPD*
NPO594 Alpinia densespicata Species Staphylinidae Eukaryota UNPD*
NPO10133 Sinularia microclavata Species Alcyoniidae Eukaryota PMID[16038555]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 = 5 ug/ml 16038555
NPT83 Cell Line MCF7 Homo sapiens IC50 = 20 ug/ml 16038555

  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 NPC96621 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
0.8295 Intermediate Similarity NPC241507
0.809 Intermediate Similarity NPC475902
0.8023 Intermediate Similarity NPC145963
0.7955 Intermediate Similarity NPC476678
0.7927 Intermediate Similarity NPC469691
0.7927 Intermediate Similarity NPC167049
0.7875 Intermediate Similarity NPC477448
0.7875 Intermediate Similarity NPC477449
0.7865 Intermediate Similarity NPC38576
0.7865 Intermediate Similarity NPC279859
0.7857 Intermediate Similarity NPC476007
0.7841 Intermediate Similarity NPC60951
0.7831 Intermediate Similarity NPC469678
0.7831 Intermediate Similarity NPC469669
0.7831 Intermediate Similarity NPC475771
0.7826 Intermediate Similarity NPC20713
0.7791 Intermediate Similarity NPC304795
0.7778 Intermediate Similarity NPC478145
0.7778 Intermediate Similarity NPC478144
0.7765 Intermediate Similarity NPC207186
0.7765 Intermediate Similarity NPC253749
0.7753 Intermediate Similarity NPC21471
0.7753 Intermediate Similarity NPC33570
0.7753 Intermediate Similarity NPC474547
0.7738 Intermediate Similarity NPC271070
0.7727 Intermediate Similarity NPC53867
0.7727 Intermediate Similarity NPC474703
0.7727 Intermediate Similarity NPC222358
0.7708 Intermediate Similarity NPC264378
0.7708 Intermediate Similarity NPC54843
0.7701 Intermediate Similarity NPC286229
0.7692 Intermediate Similarity NPC471047
0.7692 Intermediate Similarity NPC469653
0.7692 Intermediate Similarity NPC469628
0.7692 Intermediate Similarity NPC475906
0.7692 Intermediate Similarity NPC469631
0.7684 Intermediate Similarity NPC94337
0.7674 Intermediate Similarity NPC471740
0.7667 Intermediate Similarity NPC261721
0.7667 Intermediate Similarity NPC261253
0.7667 Intermediate Similarity NPC474045
0.766 Intermediate Similarity NPC148463
0.764 Intermediate Similarity NPC475796
0.764 Intermediate Similarity NPC474359
0.7634 Intermediate Similarity NPC219874
0.7614 Intermediate Similarity NPC85772
0.7609 Intermediate Similarity NPC280833
0.759 Intermediate Similarity NPC107783
0.759 Intermediate Similarity NPC92909
0.7579 Intermediate Similarity NPC474490
0.7573 Intermediate Similarity NPC475495
0.7558 Intermediate Similarity NPC474056
0.7556 Intermediate Similarity NPC261380
0.7551 Intermediate Similarity NPC207885
0.7528 Intermediate Similarity NPC193198
0.7528 Intermediate Similarity NPC475989
0.75 Intermediate Similarity NPC473522
0.75 Intermediate Similarity NPC477093
0.75 Intermediate Similarity NPC475277
0.75 Intermediate Similarity NPC141810
0.75 Intermediate Similarity NPC476275
0.75 Intermediate Similarity NPC477354
0.75 Intermediate Similarity NPC325031
0.7474 Intermediate Similarity NPC38830
0.7474 Intermediate Similarity NPC167219
0.7474 Intermediate Similarity NPC476596
0.7471 Intermediate Similarity NPC622
0.7471 Intermediate Similarity NPC276647
0.7471 Intermediate Similarity NPC476177
0.7471 Intermediate Similarity NPC617
0.7449 Intermediate Similarity NPC469551
0.7447 Intermediate Similarity NPC74103
0.7447 Intermediate Similarity NPC150978
0.7447 Intermediate Similarity NPC123177
0.7447 Intermediate Similarity NPC70595
0.7447 Intermediate Similarity NPC284185
0.7442 Intermediate Similarity NPC180290
0.7423 Intermediate Similarity NPC471916
0.7423 Intermediate Similarity NPC471140
0.7419 Intermediate Similarity NPC115179
0.7419 Intermediate Similarity NPC475971
0.7419 Intermediate Similarity NPC106040
0.7416 Intermediate Similarity NPC475936
0.7416 Intermediate Similarity NPC35556
0.7412 Intermediate Similarity NPC474885
0.74 Intermediate Similarity NPC131366
0.7396 Intermediate Similarity NPC474947
0.7391 Intermediate Similarity NPC266957
0.7391 Intermediate Similarity NPC471739
0.7391 Intermediate Similarity NPC471738
0.7391 Intermediate Similarity NPC72513
0.7374 Intermediate Similarity NPC112613
0.7374 Intermediate Similarity NPC164598
0.7374 Intermediate Similarity NPC477511
0.7374 Intermediate Similarity NPC472753
0.7374 Intermediate Similarity NPC474339
0.7374 Intermediate Similarity NPC264477
0.7368 Intermediate Similarity NPC476598
0.7368 Intermediate Similarity NPC476597
0.7368 Intermediate Similarity NPC165383
0.7363 Intermediate Similarity NPC161957
0.7356 Intermediate Similarity NPC128276
0.7356 Intermediate Similarity NPC474341
0.7347 Intermediate Similarity NPC109556
0.7347 Intermediate Similarity NPC316598
0.734 Intermediate Similarity NPC471818
0.734 Intermediate Similarity NPC329857
0.734 Intermediate Similarity NPC469718
0.734 Intermediate Similarity NPC62815
0.734 Intermediate Similarity NPC253144
0.734 Intermediate Similarity NPC145666
0.7333 Intermediate Similarity NPC108045
0.7333 Intermediate Similarity NPC475622
0.7333 Intermediate Similarity NPC215294
0.7333 Intermediate Similarity NPC475842
0.7327 Intermediate Similarity NPC477510
0.7327 Intermediate Similarity NPC474741
0.7327 Intermediate Similarity NPC471143
0.7326 Intermediate Similarity NPC226242
0.732 Intermediate Similarity NPC473291
0.7303 Intermediate Similarity NPC474353
0.7303 Intermediate Similarity NPC79277
0.7303 Intermediate Similarity NPC475481
0.7303 Intermediate Similarity NPC471325
0.7303 Intermediate Similarity NPC42470
0.73 Intermediate Similarity NPC472754
0.73 Intermediate Similarity NPC25639
0.7292 Intermediate Similarity NPC469632
0.7292 Intermediate Similarity NPC65829
0.7292 Intermediate Similarity NPC121825
0.7292 Intermediate Similarity NPC470697
0.7283 Intermediate Similarity NPC469676
0.7282 Intermediate Similarity NPC322903
0.7273 Intermediate Similarity NPC477512
0.7273 Intermediate Similarity NPC136033
0.7273 Intermediate Similarity NPC178277
0.7273 Intermediate Similarity NPC469690
0.7263 Intermediate Similarity NPC26865
0.7263 Intermediate Similarity NPC472953
0.7263 Intermediate Similarity NPC111114
0.7263 Intermediate Similarity NPC303697
0.7263 Intermediate Similarity NPC261607
0.7263 Intermediate Similarity NPC300312
0.7262 Intermediate Similarity NPC474884
0.7253 Intermediate Similarity NPC82297
0.7245 Intermediate Similarity NPC151488
0.7241 Intermediate Similarity NPC211279
0.7241 Intermediate Similarity NPC57744
0.7241 Intermediate Similarity NPC65603
0.7234 Intermediate Similarity NPC83423
0.7234 Intermediate Similarity NPC170775
0.7229 Intermediate Similarity NPC261398
0.7228 Intermediate Similarity NPC472755
0.7222 Intermediate Similarity NPC221231
0.7222 Intermediate Similarity NPC475305
0.7222 Intermediate Similarity NPC471326
0.7216 Intermediate Similarity NPC209355
0.7216 Intermediate Similarity NPC33473
0.7215 Intermediate Similarity NPC228574
0.7215 Intermediate Similarity NPC294304
0.7209 Intermediate Similarity NPC244166
0.7204 Intermediate Similarity NPC475703
0.72 Intermediate Similarity NPC477356
0.72 Intermediate Similarity NPC474742
0.7188 Intermediate Similarity NPC202824
0.7188 Intermediate Similarity NPC477361
0.7188 Intermediate Similarity NPC469645
0.7188 Intermediate Similarity NPC469692
0.7174 Intermediate Similarity NPC189311
0.7174 Intermediate Similarity NPC79573
0.7174 Intermediate Similarity NPC133652
0.7174 Intermediate Similarity NPC177932
0.7174 Intermediate Similarity NPC11804
0.7172 Intermediate Similarity NPC477355
0.7172 Intermediate Similarity NPC161855
0.7172 Intermediate Similarity NPC141191
0.7159 Intermediate Similarity NPC471220
0.7159 Intermediate Similarity NPC475994
0.7159 Intermediate Similarity NPC478122
0.7158 Intermediate Similarity NPC469368
0.7158 Intermediate Similarity NPC8062
0.7158 Intermediate Similarity NPC306168
0.7158 Intermediate Similarity NPC113393
0.7158 Intermediate Similarity NPC49946
0.7158 Intermediate Similarity NPC51486
0.7157 Intermediate Similarity NPC472756
0.7156 Intermediate Similarity NPC475401
0.7143 Intermediate Similarity NPC272814
0.7143 Intermediate Similarity NPC469660
0.7143 Intermediate Similarity NPC286154
0.7143 Intermediate Similarity NPC39588
0.7143 Intermediate Similarity NPC288281
0.7143 Intermediate Similarity NPC17585
0.7143 Intermediate Similarity NPC184065
0.7143 Intermediate Similarity NPC170377
0.7143 Intermediate Similarity NPC318468
0.7143 Intermediate Similarity NPC473629
0.7129 Intermediate Similarity NPC471148
0.7129 Intermediate Similarity NPC118405
0.7128 Intermediate Similarity NPC53454

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC96621 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
0.7614 Intermediate Similarity NPD5209 Approved
0.7174 Intermediate Similarity NPD1694 Approved
0.7158 Intermediate Similarity NPD5785 Approved
0.7113 Intermediate Similarity NPD5282 Discontinued
0.7041 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.6951 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6822 Remote Similarity NPD6371 Approved
0.6735 Remote Similarity NPD5693 Phase 1
0.6701 Remote Similarity NPD1695 Approved
0.6667 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6632 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6632 Remote Similarity NPD5363 Approved
0.663 Remote Similarity NPD4695 Discontinued
0.6629 Remote Similarity NPD8039 Approved
0.6607 Remote Similarity NPD7115 Discovery
0.6598 Remote Similarity NPD6672 Approved
0.6598 Remote Similarity NPD5737 Approved
0.6542 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6465 Remote Similarity NPD46 Approved
0.6465 Remote Similarity NPD6698 Approved
0.6458 Remote Similarity NPD1696 Phase 3
0.64 Remote Similarity NPD5694 Approved
0.6392 Remote Similarity NPD5690 Phase 2
0.6392 Remote Similarity NPD5279 Phase 3
0.6392 Remote Similarity NPD7146 Approved
0.6392 Remote Similarity NPD6409 Approved
0.6392 Remote Similarity NPD7521 Approved
0.6392 Remote Similarity NPD7334 Approved
0.6392 Remote Similarity NPD6684 Approved
0.6392 Remote Similarity NPD5330 Approved
0.6383 Remote Similarity NPD5369 Approved
0.6373 Remote Similarity NPD5695 Phase 3
0.6364 Remote Similarity NPD6080 Approved
0.6364 Remote Similarity NPD6904 Approved
0.6364 Remote Similarity NPD6673 Approved
0.6346 Remote Similarity NPD4225 Approved
0.6327 Remote Similarity NPD3573 Approved
0.6316 Remote Similarity NPD4270 Approved
0.6316 Remote Similarity NPD4269 Approved
0.63 Remote Similarity NPD7838 Discovery
0.63 Remote Similarity NPD5692 Phase 3
0.6263 Remote Similarity NPD6903 Approved
0.6263 Remote Similarity NPD7513 Clinical (unspecified phase)
0.625 Remote Similarity NPD6083 Phase 2
0.625 Remote Similarity NPD6084 Phase 2
0.6239 Remote Similarity NPD5697 Approved
0.6238 Remote Similarity NPD6050 Approved
0.6238 Remote Similarity NPD6411 Approved
0.6237 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6224 Remote Similarity NPD4519 Discontinued
0.6224 Remote Similarity NPD4623 Approved
0.6224 Remote Similarity NPD6098 Approved
0.6224 Remote Similarity NPD5786 Approved
0.6214 Remote Similarity NPD5210 Approved
0.6214 Remote Similarity NPD4629 Approved
0.62 Remote Similarity NPD4753 Phase 2
0.619 Remote Similarity NPD5696 Approved
0.6186 Remote Similarity NPD3133 Approved
0.6186 Remote Similarity NPD3666 Approved
0.6186 Remote Similarity NPD3665 Phase 1
0.6186 Remote Similarity NPD4197 Approved
0.6182 Remote Similarity NPD6881 Approved
0.6182 Remote Similarity NPD6011 Approved
0.6182 Remote Similarity NPD6899 Approved
0.6176 Remote Similarity NPD5778 Approved
0.6176 Remote Similarity NPD5779 Approved
0.6168 Remote Similarity NPD5211 Phase 2
0.6154 Remote Similarity NPD5222 Approved
0.6154 Remote Similarity NPD5221 Approved
0.6154 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6146 Remote Similarity NPD3667 Approved
0.6146 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6132 Remote Similarity NPD6648 Approved
0.6132 Remote Similarity NPD5286 Approved
0.6132 Remote Similarity NPD5285 Approved
0.6132 Remote Similarity NPD4696 Approved
0.6129 Remote Similarity NPD4756 Discovery
0.6126 Remote Similarity NPD6014 Approved
0.6126 Remote Similarity NPD6012 Approved
0.6126 Remote Similarity NPD6013 Approved
0.6122 Remote Similarity NPD5329 Approved
0.6117 Remote Similarity NPD6001 Approved
0.6105 Remote Similarity NPD4252 Approved
0.6105 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5173 Approved
0.6095 Remote Similarity NPD5959 Approved
0.6092 Remote Similarity NPD7331 Phase 2
0.6082 Remote Similarity NPD7154 Phase 3
0.6082 Remote Similarity NPD5362 Discontinued
0.6078 Remote Similarity NPD6079 Approved
0.6075 Remote Similarity NPD5344 Discontinued
0.6075 Remote Similarity NPD5223 Approved
0.6071 Remote Similarity NPD7102 Approved
0.6071 Remote Similarity NPD7290 Approved
0.6071 Remote Similarity NPD6883 Approved
0.6061 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6061 Remote Similarity NPD5280 Approved
0.6061 Remote Similarity NPD4694 Approved
0.6061 Remote Similarity NPD3618 Phase 1
0.6058 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6055 Remote Similarity NPD5141 Approved
0.604 Remote Similarity NPD6101 Approved
0.604 Remote Similarity NPD5764 Clinical (unspecified phase)
0.602 Remote Similarity NPD3668 Phase 3
0.602 Remote Similarity NPD4786 Approved
0.6019 Remote Similarity NPD5225 Approved
0.6019 Remote Similarity NPD5226 Approved
0.6019 Remote Similarity NPD4633 Approved
0.6019 Remote Similarity NPD5224 Approved
0.6018 Remote Similarity NPD6650 Approved
0.6018 Remote Similarity NPD8130 Phase 1
0.6018 Remote Similarity NPD6617 Approved
0.6018 Remote Similarity NPD6847 Approved
0.6018 Remote Similarity NPD6649 Approved
0.6018 Remote Similarity NPD6869 Approved
0.6 Remote Similarity NPD6675 Approved
0.6 Remote Similarity NPD6008 Approved
0.6 Remote Similarity NPD5739 Approved
0.6 Remote Similarity NPD7128 Approved
0.6 Remote Similarity NPD6402 Approved
0.598 Remote Similarity NPD5207 Approved
0.5979 Remote Similarity NPD4223 Phase 3
0.5979 Remote Similarity NPD4221 Approved
0.5977 Remote Similarity NPD7341 Phase 2
0.5965 Remote Similarity NPD6882 Approved
0.5965 Remote Similarity NPD8297 Approved
0.5963 Remote Similarity NPD5175 Approved
0.5963 Remote Similarity NPD5174 Approved
0.5962 Remote Similarity NPD7748 Approved
0.5962 Remote Similarity NPD7900 Approved
0.5962 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5946 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5946 Remote Similarity NPD5701 Approved
0.5943 Remote Similarity NPD4755 Approved
0.5941 Remote Similarity NPD5208 Approved
0.5941 Remote Similarity NPD4518 Approved
0.593 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5929 Remote Similarity NPD4634 Approved
0.5922 Remote Similarity NPD7983 Approved
0.5909 Remote Similarity NPD3704 Approved
0.5905 Remote Similarity NPD5654 Approved
0.5895 Remote Similarity NPD3617 Approved
0.5893 Remote Similarity NPD6686 Approved
0.5893 Remote Similarity NPD7320 Approved
0.5888 Remote Similarity NPD7638 Approved
0.5882 Remote Similarity NPD5328 Approved
0.5882 Remote Similarity NPD6319 Approved
0.5882 Remote Similarity NPD6054 Approved
0.5865 Remote Similarity NPD6399 Phase 3
0.5865 Remote Similarity NPD5133 Approved
0.5865 Remote Similarity NPD4202 Approved
0.5849 Remote Similarity NPD4697 Phase 3
0.5841 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5841 Remote Similarity NPD6372 Approved
0.5841 Remote Similarity NPD6373 Approved
0.5833 Remote Similarity NPD6015 Approved
0.5833 Remote Similarity NPD7640 Approved
0.5833 Remote Similarity NPD7639 Approved
0.5833 Remote Similarity NPD4700 Approved
0.5833 Remote Similarity NPD6016 Approved
0.5824 Remote Similarity NPD4691 Approved
0.5816 Remote Similarity NPD6435 Approved
0.5806 Remote Similarity NPD4058 Approved
0.5804 Remote Similarity NPD6614 Approved
0.5794 Remote Similarity NPD7902 Approved
0.5789 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5785 Remote Similarity NPD6370 Approved
0.5785 Remote Similarity NPD5988 Approved
0.5773 Remote Similarity NPD4819 Approved
0.5773 Remote Similarity NPD4821 Approved
0.5773 Remote Similarity NPD4820 Approved
0.5773 Remote Similarity NPD4822 Approved
0.5773 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5769 Remote Similarity NPD7515 Phase 2
0.5769 Remote Similarity NPD7637 Suspended
0.5763 Remote Similarity NPD6317 Approved
0.5758 Remote Similarity NPD6110 Phase 1
0.5752 Remote Similarity NPD4729 Approved
0.5752 Remote Similarity NPD4730 Approved
0.5743 Remote Similarity NPD4138 Approved
0.5743 Remote Similarity NPD4693 Phase 3
0.5743 Remote Similarity NPD5205 Approved
0.5743 Remote Similarity NPD4690 Approved
0.5743 Remote Similarity NPD4689 Approved
0.5743 Remote Similarity NPD4688 Approved
0.5741 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5739 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5738 Remote Similarity NPD7604 Phase 2
0.5728 Remote Similarity NPD6051 Approved
0.5728 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6335 Approved
0.5714 Remote Similarity NPD6314 Approved
0.5714 Remote Similarity NPD6313 Approved
0.5714 Remote Similarity NPD4137 Phase 3
0.5701 Remote Similarity NPD7839 Suspended
0.5691 Remote Similarity NPD7492 Approved
0.5682 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5678 Remote Similarity NPD6868 Approved
0.5678 Remote Similarity NPD6274 Approved

Structure

External Identifiers

PubChem CID   11415826
ChEMBL   CHEMBL513708
ZINC  

Physicochemical Properties

Molecular Weight:  316.20
ALogP:  2.0195
MLogP:  3.33
XLogP:  4.219
# Rotatable Bonds:  5
Polar Surface Area:  46.67
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  23

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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