Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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

  Natural Product: NPC478038

Natural Product ID:  NPC478038
Common Name*:   Tartrolon C
IUPAC Name:   n.a.
Synonyms:   Tartrolone C
Standard InCHIKey:  WOJDVSNFPBXUGQ-TVWAQYCBSA-N
Standard InCHI:  InChI=1S/C46H68BO16/c1-29-19-15-11-7-9-13-17-21-33(48)28-36(51)32(4)38-24-26-44(6,55)46(59-38)40-42(53)57-30(2)20-16-12-8-10-14-18-22-34(49)27-35(50)31(3)37-23-25-43(5,54)45(58-37)39(41(52)56-29)60-47(61-40,62-45)63-46/h7-14,29-34,37-40,48-49,54-55H,15-28H2,1-6H3/q-1/b11-7-,12-8-,13-9+,14-10+/t29-,30-,31+,32+,33-,34-,37-,38-,39-,40-,43-,44-,45+,46+,47?/m0/s1
SMILES:  C[C@H]1CC/C=CC=CCC[C@@H](CC(=O)[C@@H](C)[C@@H]2CC[C@@](C)([C@]3([C@@H]4C(=O)O[C@@H](C)CC/C=CC=CCC[C@@H](CC(=O)[C@@H](C)[C@@H]5CC[C@@](C)([C@]6([C@H](C(=O)O1)O[B-](O4)(O6)O3)O5)O)O)O2)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL510343
PubChem CID:   10887500
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000147] Macrolides and analogues

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO40604 Streptomyces sp. CP1130 Strain Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[12542365]
NPO33541 Streptomyces sp. MDG-04-17-069 Species Streptomycetaceae Bacteria n.a. east coast of Madagascar n.a. PMID[19968258]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2779 Organism Spodoptera exigua Spodoptera exigua Activity = 125.0 ppm PMID[545534]
NPT1579 Organism Heliothis virescens Heliothis virescens Activity = 125.0 ppm PMID[545534]
NPT2 Others Unspecified IC50 = 0.17 ug.mL-1 PMID[545535]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available 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 NPC478038 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
0.8866 High Similarity NPC478037
0.8866 High Similarity NPC478036
0.8381 Intermediate Similarity NPC470519
0.8381 Intermediate Similarity NPC231271
0.7925 Intermediate Similarity NPC476611
0.7921 Intermediate Similarity NPC158388
0.7921 Intermediate Similarity NPC478003
0.7921 Intermediate Similarity NPC478004
0.7909 Intermediate Similarity NPC315836
0.7909 Intermediate Similarity NPC313668
0.79 Intermediate Similarity NPC201046
0.783 Intermediate Similarity NPC469871
0.783 Intermediate Similarity NPC469870
0.7768 Intermediate Similarity NPC126897
0.7768 Intermediate Similarity NPC297945
0.77 Intermediate Similarity NPC477994
0.77 Intermediate Similarity NPC477993
0.7642 Intermediate Similarity NPC476612
0.7642 Intermediate Similarity NPC476613
0.7615 Intermediate Similarity NPC4620
0.76 Intermediate Similarity NPC475206
0.757 Intermediate Similarity NPC83895
0.757 Intermediate Similarity NPC261377
0.757 Intermediate Similarity NPC255592
0.757 Intermediate Similarity NPC187761
0.757 Intermediate Similarity NPC308567
0.7545 Intermediate Similarity NPC472748
0.7545 Intermediate Similarity NPC475676
0.7545 Intermediate Similarity NPC220964
0.7524 Intermediate Similarity NPC472198
0.7523 Intermediate Similarity NPC473596
0.7521 Intermediate Similarity NPC93688
0.7521 Intermediate Similarity NPC109603
0.75 Intermediate Similarity NPC327286
0.75 Intermediate Similarity NPC469627
0.75 Intermediate Similarity NPC169888
0.75 Intermediate Similarity NPC193765
0.75 Intermediate Similarity NPC55972
0.7477 Intermediate Similarity NPC266842
0.7477 Intermediate Similarity NPC40812
0.7477 Intermediate Similarity NPC472751
0.7477 Intermediate Similarity NPC476738
0.7477 Intermediate Similarity NPC472749
0.7477 Intermediate Similarity NPC476740
0.7455 Intermediate Similarity NPC472747
0.7455 Intermediate Similarity NPC472750
0.7451 Intermediate Similarity NPC314364
0.7451 Intermediate Similarity NPC51662
0.7449 Intermediate Similarity NPC469920
0.7436 Intermediate Similarity NPC471145
0.7434 Intermediate Similarity NPC15218
0.7431 Intermediate Similarity NPC47880
0.7429 Intermediate Similarity NPC320089
0.7423 Intermediate Similarity NPC11796
0.7423 Intermediate Similarity NPC218817
0.7411 Intermediate Similarity NPC324327
0.7411 Intermediate Similarity NPC72813
0.7411 Intermediate Similarity NPC194620
0.7411 Intermediate Similarity NPC326994
0.7411 Intermediate Similarity NPC474421
0.7407 Intermediate Similarity NPC161855
0.7404 Intermediate Similarity NPC313670
0.7404 Intermediate Similarity NPC65359
0.74 Intermediate Similarity NPC38295
0.74 Intermediate Similarity NPC470313
0.74 Intermediate Similarity NPC156089
0.74 Intermediate Similarity NPC473500
0.7387 Intermediate Similarity NPC469869
0.7387 Intermediate Similarity NPC472756
0.7379 Intermediate Similarity NPC476708
0.7364 Intermediate Similarity NPC313569
0.7364 Intermediate Similarity NPC149371
0.7364 Intermediate Similarity NPC472754
0.7364 Intermediate Similarity NPC474747
0.7358 Intermediate Similarity NPC71589
0.7347 Intermediate Similarity NPC263574
0.7347 Intermediate Similarity NPC469747
0.7345 Intermediate Similarity NPC14862
0.7345 Intermediate Similarity NPC233379
0.7345 Intermediate Similarity NPC474664
0.7345 Intermediate Similarity NPC473807
0.7333 Intermediate Similarity NPC170880
0.7333 Intermediate Similarity NPC183353
0.7333 Intermediate Similarity NPC469812
0.7333 Intermediate Similarity NPC472197
0.7333 Intermediate Similarity NPC472199
0.7321 Intermediate Similarity NPC16313
0.7321 Intermediate Similarity NPC9303
0.7315 Intermediate Similarity NPC120299
0.7315 Intermediate Similarity NPC278506
0.7297 Intermediate Similarity NPC475945
0.7297 Intermediate Similarity NPC474581
0.7297 Intermediate Similarity NPC473816
0.7297 Intermediate Similarity NPC475871
0.7297 Intermediate Similarity NPC475367
0.7297 Intermediate Similarity NPC309398
0.729 Intermediate Similarity NPC322188
0.7281 Intermediate Similarity NPC38154
0.7281 Intermediate Similarity NPC218853
0.7273 Intermediate Similarity NPC275343
0.7273 Intermediate Similarity NPC249848
0.7273 Intermediate Similarity NPC107966
0.7273 Intermediate Similarity NPC472753
0.7273 Intermediate Similarity NPC40775
0.7273 Intermediate Similarity NPC235438
0.7265 Intermediate Similarity NPC475537
0.7265 Intermediate Similarity NPC308858
0.7257 Intermediate Similarity NPC26617
0.725 Intermediate Similarity NPC473645
0.7248 Intermediate Similarity NPC475653
0.7248 Intermediate Similarity NPC187268
0.7248 Intermediate Similarity NPC203627
0.7245 Intermediate Similarity NPC3852
0.7244 Intermediate Similarity NPC182266
0.7244 Intermediate Similarity NPC471137
0.7244 Intermediate Similarity NPC475154
0.7244 Intermediate Similarity NPC475500
0.7244 Intermediate Similarity NPC471136
0.7244 Intermediate Similarity NPC100017
0.7244 Intermediate Similarity NPC223356
0.7244 Intermediate Similarity NPC473548
0.7238 Intermediate Similarity NPC316228
0.7236 Intermediate Similarity NPC285091
0.7236 Intermediate Similarity NPC181999
0.7232 Intermediate Similarity NPC474917
0.7227 Intermediate Similarity NPC105800
0.7227 Intermediate Similarity NPC232237
0.7227 Intermediate Similarity NPC13710
0.7227 Intermediate Similarity NPC297179
0.7227 Intermediate Similarity NPC475309
0.7222 Intermediate Similarity NPC469528
0.7222 Intermediate Similarity NPC54731
0.7222 Intermediate Similarity NPC469369
0.7222 Intermediate Similarity NPC158416
0.7222 Intermediate Similarity NPC473291
0.7222 Intermediate Similarity NPC39859
0.7222 Intermediate Similarity NPC470883
0.7222 Intermediate Similarity NPC76862
0.7222 Intermediate Similarity NPC255410
0.7213 Intermediate Similarity NPC30735
0.7213 Intermediate Similarity NPC235405
0.7213 Intermediate Similarity NPC281148
0.7212 Intermediate Similarity NPC476707
0.7212 Intermediate Similarity NPC476706
0.72 Intermediate Similarity NPC21693
0.72 Intermediate Similarity NPC236649
0.7193 Intermediate Similarity NPC475960
0.7193 Intermediate Similarity NPC258323
0.719 Intermediate Similarity NPC470829
0.719 Intermediate Similarity NPC473228
0.7182 Intermediate Similarity NPC473146
0.7179 Intermediate Similarity NPC73455
0.7179 Intermediate Similarity NPC320118
0.7179 Intermediate Similarity NPC200944
0.717 Intermediate Similarity NPC12172
0.717 Intermediate Similarity NPC470379
0.717 Intermediate Similarity NPC184463
0.717 Intermediate Similarity NPC470373
0.717 Intermediate Similarity NPC208886
0.7168 Intermediate Similarity NPC475802
0.7167 Intermediate Similarity NPC469488
0.7167 Intermediate Similarity NPC207738
0.7156 Intermediate Similarity NPC124246
0.7154 Intermediate Similarity NPC470477
0.7143 Intermediate Similarity NPC473838
0.7143 Intermediate Similarity NPC472755
0.7143 Intermediate Similarity NPC473564
0.7143 Intermediate Similarity NPC471146
0.7143 Intermediate Similarity NPC69171
0.7143 Intermediate Similarity NPC475389
0.7143 Intermediate Similarity NPC474165
0.7132 Intermediate Similarity NPC68282
0.7131 Intermediate Similarity NPC156789
0.7131 Intermediate Similarity NPC162574
0.713 Intermediate Similarity NPC300710
0.713 Intermediate Similarity NPC475922
0.713 Intermediate Similarity NPC248574
0.713 Intermediate Similarity NPC36954
0.713 Intermediate Similarity NPC42662
0.712 Intermediate Similarity NPC188291
0.7119 Intermediate Similarity NPC473898
0.7117 Intermediate Similarity NPC128733
0.7117 Intermediate Similarity NPC474339
0.7117 Intermediate Similarity NPC164598
0.7117 Intermediate Similarity NPC185141
0.7117 Intermediate Similarity NPC133907
0.7117 Intermediate Similarity NPC46998
0.7117 Intermediate Similarity NPC474742
0.7117 Intermediate Similarity NPC110443
0.7115 Intermediate Similarity NPC179659
0.7115 Intermediate Similarity NPC477959
0.7115 Intermediate Similarity NPC86005
0.7109 Intermediate Similarity NPC478069
0.7109 Intermediate Similarity NPC242486
0.7109 Intermediate Similarity NPC15215
0.7107 Intermediate Similarity NPC142151
0.7107 Intermediate Similarity NPC37860
0.7107 Intermediate Similarity NPC144644
0.7107 Intermediate Similarity NPC153673
0.7107 Intermediate Similarity NPC473130

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478038 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
0.7768 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7983 Approved
0.7333 Intermediate Similarity NPD8515 Approved
0.7333 Intermediate Similarity NPD8517 Approved
0.7333 Intermediate Similarity NPD8513 Phase 3
0.7333 Intermediate Similarity NPD8516 Approved
0.7257 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD5282 Discontinued
0.7073 Intermediate Similarity NPD8328 Phase 3
0.7064 Intermediate Similarity NPD7839 Suspended
0.704 Intermediate Similarity NPD8074 Phase 3
0.704 Intermediate Similarity NPD8448 Approved
0.7016 Intermediate Similarity NPD8340 Approved
0.7016 Intermediate Similarity NPD8342 Approved
0.7016 Intermediate Similarity NPD8341 Approved
0.7016 Intermediate Similarity NPD8299 Approved
0.696 Remote Similarity NPD8451 Approved
0.6916 Remote Similarity NPD6698 Approved
0.6916 Remote Similarity NPD46 Approved
0.6822 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6822 Remote Similarity NPD6101 Approved
0.6818 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6789 Remote Similarity NPD5779 Approved
0.6789 Remote Similarity NPD5778 Approved
0.6774 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6774 Remote Similarity NPD8444 Approved
0.6759 Remote Similarity NPD7838 Discovery
0.6752 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6752 Remote Similarity NPD6686 Approved
0.6746 Remote Similarity NPD7492 Approved
0.6744 Remote Similarity NPD8390 Approved
0.6744 Remote Similarity NPD8392 Approved
0.6744 Remote Similarity NPD8391 Approved
0.6721 Remote Similarity NPD8295 Clinical (unspecified phase)
0.672 Remote Similarity NPD8080 Discontinued
0.6719 Remote Similarity NPD7736 Approved
0.6699 Remote Similarity NPD5369 Approved
0.6697 Remote Similarity NPD6411 Approved
0.6694 Remote Similarity NPD6054 Approved
0.6693 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD7830 Approved
0.6667 Remote Similarity NPD7829 Approved
0.6641 Remote Similarity NPD8293 Discontinued
0.6641 Remote Similarity NPD7078 Approved
0.6587 Remote Similarity NPD6370 Approved
0.6585 Remote Similarity NPD8137 Clinical (unspecified phase)
0.656 Remote Similarity NPD6059 Approved
0.656 Remote Similarity NPD6319 Approved
0.6555 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6532 Remote Similarity NPD7641 Discontinued
0.6525 Remote Similarity NPD6412 Phase 2
0.6508 Remote Similarity NPD6015 Approved
0.6508 Remote Similarity NPD6016 Approved
0.65 Remote Similarity NPD6371 Approved
0.6476 Remote Similarity NPD6435 Approved
0.6475 Remote Similarity NPD8133 Approved
0.6457 Remote Similarity NPD5988 Approved
0.6393 Remote Similarity NPD8297 Approved
0.6378 Remote Similarity NPD8267 Approved
0.6378 Remote Similarity NPD8266 Approved
0.6378 Remote Similarity NPD8268 Approved
0.6378 Remote Similarity NPD8269 Approved
0.6372 Remote Similarity NPD1698 Clinical (unspecified phase)
0.633 Remote Similarity NPD4251 Approved
0.633 Remote Similarity NPD4250 Approved
0.6325 Remote Similarity NPD8084 Approved
0.6325 Remote Similarity NPD8083 Approved
0.6325 Remote Similarity NPD8138 Approved
0.6325 Remote Similarity NPD8086 Approved
0.6325 Remote Similarity NPD8082 Approved
0.6325 Remote Similarity NPD8139 Approved
0.6325 Remote Similarity NPD8085 Approved
0.6321 Remote Similarity NPD4270 Approved
0.6321 Remote Similarity NPD4269 Approved
0.6308 Remote Similarity NPD8273 Phase 1
0.6303 Remote Similarity NPD8393 Approved
0.6296 Remote Similarity NPD8415 Approved
0.6288 Remote Similarity NPD7319 Approved
0.6286 Remote Similarity NPD5368 Approved
0.6279 Remote Similarity NPD7642 Approved
0.6271 Remote Similarity NPD8275 Approved
0.6271 Remote Similarity NPD8276 Approved
0.626 Remote Similarity NPD6882 Approved
0.625 Remote Similarity NPD8387 Clinical (unspecified phase)
0.625 Remote Similarity NPD7637 Suspended
0.625 Remote Similarity NPD6921 Approved
0.6239 Remote Similarity NPD4249 Approved
0.6239 Remote Similarity NPD5786 Approved
0.6218 Remote Similarity NPD8081 Approved
0.621 Remote Similarity NPD4632 Approved
0.619 Remote Similarity NPD6009 Approved
0.6183 Remote Similarity NPD7507 Approved
0.6179 Remote Similarity NPD6650 Approved
0.6179 Remote Similarity NPD6649 Approved
0.6148 Remote Similarity NPD6373 Approved
0.6148 Remote Similarity NPD6372 Approved
0.6147 Remote Similarity NPD5363 Approved
0.6132 Remote Similarity NPD4252 Approved
0.6121 Remote Similarity NPD6084 Phase 2
0.6121 Remote Similarity NPD6083 Phase 2
0.6119 Remote Similarity NPD5956 Approved
0.6111 Remote Similarity NPD7154 Phase 3
0.609 Remote Similarity NPD6033 Approved
0.6083 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6083 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6082 Remote Similarity NPD3197 Phase 1
0.6068 Remote Similarity NPD4225 Approved
0.6066 Remote Similarity NPD7320 Approved
0.6066 Remote Similarity NPD6899 Approved
0.6066 Remote Similarity NPD6881 Approved
0.6063 Remote Similarity NPD7115 Discovery
0.6053 Remote Similarity NPD6399 Phase 3
0.6048 Remote Similarity NPD8130 Phase 1
0.6047 Remote Similarity NPD8377 Approved
0.6047 Remote Similarity NPD8294 Approved
0.6033 Remote Similarity NPD6402 Approved
0.6033 Remote Similarity NPD5739 Approved
0.6033 Remote Similarity NPD7128 Approved
0.6033 Remote Similarity NPD6675 Approved
0.6018 Remote Similarity NPD5785 Approved
0.6 Remote Similarity NPD8296 Approved
0.6 Remote Similarity NPD8033 Approved
0.6 Remote Similarity NPD7503 Approved
0.6 Remote Similarity NPD8378 Approved
0.6 Remote Similarity NPD8335 Approved
0.6 Remote Similarity NPD8379 Approved
0.6 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6 Remote Similarity NPD8380 Approved
0.5984 Remote Similarity NPD5697 Approved
0.5981 Remote Similarity NPD4821 Approved
0.5981 Remote Similarity NPD4819 Approved
0.5981 Remote Similarity NPD4820 Approved
0.5981 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5981 Remote Similarity NPD4822 Approved
0.597 Remote Similarity NPD8336 Approved
0.597 Remote Similarity NPD8337 Approved
0.5968 Remote Similarity NPD7102 Approved
0.5968 Remote Similarity NPD4634 Approved
0.5968 Remote Similarity NPD7290 Approved
0.5968 Remote Similarity NPD6883 Approved
0.5963 Remote Similarity NPD5362 Discontinued
0.5956 Remote Similarity NPD7260 Phase 2
0.5948 Remote Similarity NPD5695 Phase 3
0.5943 Remote Similarity NPD4802 Phase 2
0.5943 Remote Similarity NPD4238 Approved
0.5943 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5932 Remote Similarity NPD5696 Approved
0.5929 Remote Similarity NPD1695 Approved
0.592 Remote Similarity NPD6847 Approved
0.592 Remote Similarity NPD6869 Approved
0.592 Remote Similarity NPD6617 Approved
0.5909 Remote Similarity NPD7604 Phase 2
0.5893 Remote Similarity NPD7524 Approved
0.5891 Remote Similarity NPD7328 Approved
0.5891 Remote Similarity NPD7327 Approved
0.5888 Remote Similarity NPD7329 Approved
0.5887 Remote Similarity NPD6013 Approved
0.5887 Remote Similarity NPD6012 Approved
0.5887 Remote Similarity NPD6014 Approved
0.5878 Remote Similarity NPD5983 Phase 2
0.5873 Remote Similarity NPD6053 Discontinued
0.5854 Remote Similarity NPD8307 Discontinued
0.5854 Remote Similarity NPD5701 Approved
0.5854 Remote Similarity NPD8140 Approved
0.5847 Remote Similarity NPD7902 Approved
0.5846 Remote Similarity NPD7516 Approved
0.5833 Remote Similarity NPD5344 Discontinued
0.5833 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5826 Remote Similarity NPD5284 Approved
0.5826 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5826 Remote Similarity NPD5281 Approved
0.5821 Remote Similarity NPD6336 Discontinued
0.582 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5818 Remote Similarity NPD6110 Phase 1
0.5814 Remote Similarity NPD7500 Approved
0.5806 Remote Similarity NPD6011 Approved
0.5804 Remote Similarity NPD8384 Approved
0.5804 Remote Similarity NPD5279 Phase 3
0.5797 Remote Similarity NPD8338 Approved
0.5797 Remote Similarity NPD6845 Suspended
0.5794 Remote Similarity NPD4271 Approved
0.5794 Remote Similarity NPD4268 Approved
0.5789 Remote Similarity NPD5370 Suspended
0.5785 Remote Similarity NPD8300 Approved
0.5785 Remote Similarity NPD8301 Approved
0.5772 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5772 Remote Similarity NPD6008 Approved
0.5769 Remote Similarity NPD3181 Approved
0.5766 Remote Similarity NPD7338 Clinical (unspecified phase)
0.576 Remote Similarity NPD8306 Approved
0.576 Remote Similarity NPD4061 Clinical (unspecified phase)
0.576 Remote Similarity NPD8305 Approved
0.5758 Remote Similarity NPD7909 Approved
0.575 Remote Similarity NPD6648 Approved
0.5739 Remote Similarity NPD5207 Approved
0.5726 Remote Similarity NPD6685 Approved
0.5726 Remote Similarity NPD7748 Approved
0.5714 Remote Similarity NPD6421 Discontinued
0.5714 Remote Similarity NPD6082 Clinical (unspecified phase)

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data