Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC316403

*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

☑ 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
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC100 > 32.0 ug ml-1 PMID[564423]

☑ 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 NPC316403 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
0.9433 High Similarity NPC315804
0.9433 High Similarity NPC313804
0.8732 High Similarity NPC186351
0.8113 Intermediate Similarity NPC244536
0.7844 Intermediate Similarity NPC220852
0.782 Intermediate Similarity NPC314270
0.7738 Intermediate Similarity NPC285343
0.7731 Intermediate Similarity NPC319232
0.7731 Intermediate Similarity NPC24370
0.7602 Intermediate Similarity NPC323752
0.7566 Intermediate Similarity NPC316224
0.7532 Intermediate Similarity NPC314882
0.75 Intermediate Similarity NPC28945
0.7488 Intermediate Similarity NPC281049
0.7477 Intermediate Similarity NPC64216
0.7461 Intermediate Similarity NPC253810
0.7443 Intermediate Similarity NPC125597
0.7364 Intermediate Similarity NPC315467
0.7354 Intermediate Similarity NPC269919
0.7354 Intermediate Similarity NPC132680
0.7343 Intermediate Similarity NPC313421
0.7331 Intermediate Similarity NPC478006
0.7306 Intermediate Similarity NPC473317
0.7297 Intermediate Similarity NPC220523
0.7292 Intermediate Similarity NPC263439
0.7281 Intermediate Similarity NPC477585
0.7281 Intermediate Similarity NPC477586
0.7281 Intermediate Similarity NPC477588
0.7281 Intermediate Similarity NPC477590
0.7261 Intermediate Similarity NPC478009
0.7261 Intermediate Similarity NPC478010
0.7249 Intermediate Similarity NPC63562
0.7232 Intermediate Similarity NPC326363
0.7232 Intermediate Similarity NPC322135
0.7195 Intermediate Similarity NPC478141
0.7193 Intermediate Similarity NPC477587
0.7193 Intermediate Similarity NPC477589
0.7188 Intermediate Similarity NPC100547
0.7188 Intermediate Similarity NPC63338
0.7188 Intermediate Similarity NPC324203
0.7188 Intermediate Similarity NPC322976
0.7178 Intermediate Similarity NPC295158
0.7178 Intermediate Similarity NPC314056
0.717 Intermediate Similarity NPC214827
0.717 Intermediate Similarity NPC314930
0.7156 Intermediate Similarity NPC223409
0.7156 Intermediate Similarity NPC95240
0.715 Intermediate Similarity NPC325705
0.715 Intermediate Similarity NPC52831
0.7143 Intermediate Similarity NPC118559
0.7143 Intermediate Similarity NPC261251
0.7143 Intermediate Similarity NPC304307
0.7143 Intermediate Similarity NPC34580
0.7143 Intermediate Similarity NPC124920
0.7143 Intermediate Similarity NPC284348
0.7129 Intermediate Similarity NPC320394
0.7124 Intermediate Similarity NPC14288
0.7122 Intermediate Similarity NPC3715
0.7116 Intermediate Similarity NPC478158
0.7114 Intermediate Similarity NPC478011
0.7114 Intermediate Similarity NPC478012
0.711 Intermediate Similarity NPC478157
0.7106 Intermediate Similarity NPC477635
0.7106 Intermediate Similarity NPC477630
0.7105 Intermediate Similarity NPC325976
0.7098 Intermediate Similarity NPC214142
0.7093 Intermediate Similarity NPC54803
0.7093 Intermediate Similarity NPC89987
0.7093 Intermediate Similarity NPC321592
0.709 Intermediate Similarity NPC478013
0.7087 Intermediate Similarity NPC117244
0.7087 Intermediate Similarity NPC473763
0.7085 Intermediate Similarity NPC314176
0.7083 Intermediate Similarity NPC116573
0.7076 Intermediate Similarity NPC316110
0.7076 Intermediate Similarity NPC315893
0.7076 Intermediate Similarity NPC313587
0.7075 Intermediate Similarity NPC182507
0.7073 Intermediate Similarity NPC75544
0.707 Intermediate Similarity NPC475024
0.7067 Intermediate Similarity NPC20593
0.7061 Intermediate Similarity NPC284888
0.7061 Intermediate Similarity NPC323198
0.7059 Intermediate Similarity NPC472435
0.7056 Intermediate Similarity NPC475204
0.7056 Intermediate Similarity NPC472286
0.7056 Intermediate Similarity NPC472287
0.7056 Intermediate Similarity NPC475123
0.7048 Intermediate Similarity NPC472284
0.7043 Intermediate Similarity NPC470403
0.7043 Intermediate Similarity NPC470404
0.7043 Intermediate Similarity NPC470394
0.7042 Intermediate Similarity NPC472436
0.7035 Intermediate Similarity NPC469938
0.7028 Intermediate Similarity NPC475506
0.7026 Intermediate Similarity NPC211187
0.7009 Intermediate Similarity NPC472259
0.6995 Remote Similarity NPC155143
0.6995 Remote Similarity NPC328029
0.6995 Remote Similarity NPC476874
0.699 Remote Similarity NPC182814
0.6986 Remote Similarity NPC54744
0.6984 Remote Similarity NPC257142
0.6975 Remote Similarity NPC153400
0.697 Remote Similarity NPC256828
0.6968 Remote Similarity NPC470395
0.6959 Remote Similarity NPC162860
0.6957 Remote Similarity NPC182222
0.6957 Remote Similarity NPC245055
0.6957 Remote Similarity NPC33064
0.695 Remote Similarity NPC279871
0.6949 Remote Similarity NPC161801
0.6942 Remote Similarity NPC36498
0.6941 Remote Similarity NPC75634
0.694 Remote Similarity NPC82472
0.693 Remote Similarity NPC25442
0.693 Remote Similarity NPC12944
0.6923 Remote Similarity NPC127647
0.6912 Remote Similarity NPC287208
0.6909 Remote Similarity NPC74562
0.6909 Remote Similarity NPC316181
0.6909 Remote Similarity NPC151781
0.6901 Remote Similarity NPC315491
0.6901 Remote Similarity NPC45459
0.69 Remote Similarity NPC137627
0.6897 Remote Similarity NPC317010
0.6895 Remote Similarity NPC320968
0.689 Remote Similarity NPC471448
0.6887 Remote Similarity NPC473640
0.6881 Remote Similarity NPC475350
0.6881 Remote Similarity NPC14877
0.6881 Remote Similarity NPC145178
0.6881 Remote Similarity NPC223791
0.6881 Remote Similarity NPC107077
0.6878 Remote Similarity NPC207851
0.6875 Remote Similarity NPC54066
0.6869 Remote Similarity NPC41717
0.6866 Remote Similarity NPC54420
0.6866 Remote Similarity NPC156044
0.6864 Remote Similarity NPC472434
0.6854 Remote Similarity NPC100321
0.6854 Remote Similarity NPC293917
0.685 Remote Similarity NPC273532
0.6847 Remote Similarity NPC269750
0.6847 Remote Similarity NPC194671
0.6845 Remote Similarity NPC318020
0.6845 Remote Similarity NPC311282
0.6845 Remote Similarity NPC241025
0.684 Remote Similarity NPC156704
0.6826 Remote Similarity NPC300114
0.6825 Remote Similarity NPC93390
0.6825 Remote Similarity NPC135950
0.6824 Remote Similarity NPC184225
0.6812 Remote Similarity NPC94752
0.6808 Remote Similarity NPC171317
0.6808 Remote Similarity NPC212213
0.6806 Remote Similarity NPC476098
0.68 Remote Similarity NPC40234
0.6797 Remote Similarity NPC477516
0.6796 Remote Similarity NPC294951
0.6795 Remote Similarity NPC474183
0.6792 Remote Similarity NPC77061
0.6792 Remote Similarity NPC109922
0.6789 Remote Similarity NPC53344
0.6789 Remote Similarity NPC88008
0.6787 Remote Similarity NPC251036
0.6782 Remote Similarity NPC26108
0.6781 Remote Similarity NPC477549
0.6781 Remote Similarity NPC272549
0.678 Remote Similarity NPC219963
0.6779 Remote Similarity NPC328798
0.6776 Remote Similarity NPC160127
0.6776 Remote Similarity NPC123395
0.6776 Remote Similarity NPC103361
0.6776 Remote Similarity NPC174421
0.6776 Remote Similarity NPC50997
0.6774 Remote Similarity NPC470500
0.6773 Remote Similarity NPC5145
0.6768 Remote Similarity NPC473057
0.6767 Remote Similarity NPC141053
0.6761 Remote Similarity NPC473814
0.6761 Remote Similarity NPC267928
0.6761 Remote Similarity NPC78767
0.6757 Remote Similarity NPC229348
0.6754 Remote Similarity NPC302159
0.6751 Remote Similarity NPC25899
0.6749 Remote Similarity NPC50016
0.6748 Remote Similarity NPC325093
0.6735 Remote Similarity NPC138018
0.6733 Remote Similarity NPC248670
0.6732 Remote Similarity NPC271792
0.6728 Remote Similarity NPC200836
0.6728 Remote Similarity NPC317572
0.6724 Remote Similarity NPC328924
0.6717 Remote Similarity NPC59779
0.6717 Remote Similarity NPC124542
0.6717 Remote Similarity NPC471177
0.6716 Remote Similarity NPC314940
0.6716 Remote Similarity NPC46009
0.6716 Remote Similarity NPC473764

  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 NPC316403 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
0.8812 High Similarity NPD8356 Approved
0.8732 High Similarity NPD8430 Approved
0.8113 Intermediate Similarity NPD4086 Phase 1
0.7609 Intermediate Similarity NPD8370 Discontinued
0.7562 Intermediate Similarity NPD5317 Clinical (unspecified phase)
0.7489 Intermediate Similarity NPD7603 Discontinued
0.7432 Intermediate Similarity NPD7284 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD4174 Clinical (unspecified phase)
0.7354 Intermediate Similarity NPD9383 Approved
0.7354 Intermediate Similarity NPD9382 Approved
0.733 Intermediate Similarity NPD5640 Discontinued
0.7327 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD6665 Discontinued
0.7296 Intermediate Similarity NPD158 Discontinued
0.7294 Intermediate Similarity NPD7203 Clinical (unspecified phase)
0.7291 Intermediate Similarity NPD5316 Approved
0.7277 Intermediate Similarity NPD6393 Clinical (unspecified phase)
0.7214 Intermediate Similarity NPD1096 Discontinued
0.7194 Intermediate Similarity NPD2123 Phase 3
0.7188 Intermediate Similarity NPD9398 Clinical (unspecified phase)
0.715 Intermediate Similarity NPD9510 Approved
0.7135 Intermediate Similarity NPD604 Clinical (unspecified phase)
0.7122 Intermediate Similarity NPD1213 Phase 3
0.7122 Intermediate Similarity NPD4081 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD1783 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.7104 Intermediate Similarity NPD8479 Phase 2
0.7089 Intermediate Similarity NPD7712 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD3779 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD3321 Discontinued
0.7026 Intermediate Similarity NPD862 Approved
0.7026 Intermediate Similarity NPD863 Approved
0.7026 Intermediate Similarity NPD861 Approved
0.7024 Intermediate Similarity NPD1033 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD1034 Phase 3
0.7014 Intermediate Similarity NPD6568 Discontinued
0.7009 Intermediate Similarity NPD8169 Discontinued
0.6986 Remote Similarity NPD7944 Discontinued
0.6971 Remote Similarity NPD4372 Phase 1
0.697 Remote Similarity NPD565 Phase 2
0.697 Remote Similarity NPD5320 Approved
0.697 Remote Similarity NPD5319 Approved
0.6968 Remote Similarity NPD7823 Clinical (unspecified phase)
0.6955 Remote Similarity NPD4897 Phase 2
0.6942 Remote Similarity NPD9363 Approved
0.6942 Remote Similarity NPD9364 Phase 2
0.6936 Remote Similarity NPD7967 Discontinued
0.6919 Remote Similarity NPD1229 Phase 2
0.6916 Remote Similarity NPD8292 Phase 2
0.6901 Remote Similarity NPD484 Approved
0.6895 Remote Similarity NPD7470 Discontinued
0.6889 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6883 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7963 Phase 3
0.6875 Remote Similarity NPD8063 Discontinued
0.6872 Remote Similarity NPD8289 Discontinued
0.6861 Remote Similarity NPD5948 Phase 2
0.6857 Remote Similarity NPD4529 Approved
0.6857 Remote Similarity NPD4526 Approved
0.6857 Remote Similarity NPD4528 Approved
0.6856 Remote Similarity NPD1659 Phase 1
0.6854 Remote Similarity NPD7621 Clinical (unspecified phase)
0.6851 Remote Similarity NPD8117 Approved
0.6851 Remote Similarity NPD8116 Phase 3
0.6849 Remote Similarity NPD8324 Phase 2
0.6846 Remote Similarity NPD8247 Approved
0.6846 Remote Similarity NPD8246 Approved
0.6835 Remote Similarity NPD6366 Clinical (unspecified phase)
0.6823 Remote Similarity NPD7913 Clinical (unspecified phase)
0.6797 Remote Similarity NPD7031 Phase 1
0.6788 Remote Similarity NPD9595 Approved
0.6788 Remote Similarity NPD9596 Approved
0.6787 Remote Similarity NPD7069 Discontinued
0.6786 Remote Similarity NPD5255 Approved
0.6783 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6774 Remote Similarity NPD8272 Phase 2
0.6773 Remote Similarity NPD4900 Clinical (unspecified phase)
0.677 Remote Similarity NPD5507 Approved
0.677 Remote Similarity NPD5506 Approved
0.6758 Remote Similarity NPD7467 Discontinued
0.6752 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6751 Remote Similarity NPD2511 Approved
0.6746 Remote Similarity NPD4334 Discontinued
0.6744 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6743 Remote Similarity NPD7001 Phase 3
0.6742 Remote Similarity NPD3570 Phase 2
0.6736 Remote Similarity NPD8463 Approved
0.6735 Remote Similarity NPD2581 Approved
0.6735 Remote Similarity NPD2582 Approved
0.673 Remote Similarity NPD6569 Phase 2
0.6726 Remote Similarity NPD7180 Phase 3
0.6725 Remote Similarity NPD3263 Phase 3
0.6725 Remote Similarity NPD7426 Phase 1
0.6724 Remote Similarity NPD7797 Approved
0.6724 Remote Similarity NPD7796 Approved
0.672 Remote Similarity NPD4805 Approved
0.6716 Remote Similarity NPD6159 Phase 2
0.6715 Remote Similarity NPD7482 Phase 2
0.6715 Remote Similarity NPD7483 Phase 2
0.6714 Remote Similarity NPD3478 Clinical (unspecified phase)
0.6714 Remote Similarity NPD3477 Phase 2
0.6711 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6701 Remote Similarity NPD9706 Clinical (unspecified phase)
0.6699 Remote Similarity NPD9362 Approved
0.6697 Remote Similarity NPD4036 Approved
0.6697 Remote Similarity NPD4122 Approved
0.6697 Remote Similarity NPD4033 Approved
0.6697 Remote Similarity NPD4038 Approved
0.6697 Remote Similarity NPD4034 Approved
0.6697 Remote Similarity NPD31 Approved
0.6697 Remote Similarity NPD4037 Approved
0.6697 Remote Similarity NPD4039 Approved
0.6697 Remote Similarity NPD32 Approved
0.6697 Remote Similarity NPD4035 Approved
0.6695 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6683 Remote Similarity NPD4889 Approved
0.6682 Remote Similarity NPD1977 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8406 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7234 Approved
0.6667 Remote Similarity NPD4427 Phase 2
0.6667 Remote Similarity NPD4131 Phase 3
0.6667 Remote Similarity NPD7233 Approved
0.6667 Remote Similarity NPD6872 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6389 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5601 Phase 2
0.6653 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6652 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6652 Remote Similarity NPD5149 Phase 2
0.6651 Remote Similarity NPD7778 Approved
0.6651 Remote Similarity NPD53 Approved
0.6651 Remote Similarity NPD7777 Approved
0.6649 Remote Similarity NPD203 Clinical (unspecified phase)
0.6639 Remote Similarity NPD4887 Discontinued
0.6637 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6634 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6624 Remote Similarity NPD7885 Phase 2
0.6624 Remote Similarity NPD6223 Clinical (unspecified phase)
0.6624 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6624 Remote Similarity NPD7886 Phase 2
0.6623 Remote Similarity NPD7726 Phase 1
0.6623 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6621 Remote Similarity NPD4905 Approved
0.6621 Remote Similarity NPD4906 Approved
0.6621 Remote Similarity NPD4903 Approved
0.6619 Remote Similarity NPD2383 Phase 1
0.6618 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6618 Remote Similarity NPD3178 Discontinued
0.6614 Remote Similarity NPD4804 Approved
0.6612 Remote Similarity NPD8255 Phase 2
0.6609 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6606 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6376 Discontinued
0.6605 Remote Similarity NPD7948 Phase 1
0.6602 Remote Similarity NPD8304 Clinical (unspecified phase)
0.6597 Remote Similarity NPD3717 Discontinued
0.6594 Remote Similarity NPD6209 Approved
0.6593 Remote Similarity NPD8325 Phase 3
0.6593 Remote Similarity NPD8326 Phase 3
0.6593 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6591 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6591 Remote Similarity NPD4904 Approved
0.6589 Remote Similarity NPD3396 Approved
0.6589 Remote Similarity NPD3395 Approved
0.6587 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6587 Remote Similarity NPD5596 Phase 2
0.6583 Remote Similarity NPD1418 Phase 2
0.6582 Remote Similarity NPD2414 Clinical (unspecified phase)
0.6578 Remote Similarity NPD7970 Approved
0.6578 Remote Similarity NPD7971 Clinical (unspecified phase)
0.6573 Remote Similarity NPD4315 Phase 2
0.6568 Remote Similarity NPD7853 Phase 2
0.6566 Remote Similarity NPD4671 Clinical (unspecified phase)
0.6566 Remote Similarity NPD4669 Clinical (unspecified phase)
0.6566 Remote Similarity NPD4670 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8093 Discontinued
0.6562 Remote Similarity NPD5866 Approved
0.6561 Remote Similarity NPD5922 Phase 3
0.6558 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6556 Remote Similarity NPD8468 Phase 2
0.655 Remote Similarity NPD6298 Discontinued
0.6545 Remote Similarity NPD3946 Clinical (unspecified phase)
0.6543 Remote Similarity NPD5482 Discontinued
0.6538 Remote Similarity NPD8408 Discontinued
0.6537 Remote Similarity NPD9690 Approved
0.6535 Remote Similarity NPD425 Approved
0.6535 Remote Similarity NPD424 Approved
0.6531 Remote Similarity NPD510 Phase 1
0.6528 Remote Similarity NPD2952 Discontinued
0.6528 Remote Similarity NPD6206 Phase 1
0.6527 Remote Similarity NPD7576 Discontinued
0.6524 Remote Similarity NPD2814 Clinical (unspecified phase)
0.652 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6517 Remote Similarity NPD5088 Discontinued
0.6516 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6068 Discontinued
0.6502 Remote Similarity NPD6529 Discontinued
0.6502 Remote Similarity NPD2781 Approved
0.65 Remote Similarity NPD5487 Phase 1
0.65 Remote Similarity NPD6716 Phase 1

  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