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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: NPC96890

*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
NPT2581 Individual Protein Sulfotransferase 1A1 Homo sapiens Vmax = 20.26 nmol/min/mg PMID[558754]
NPT2581 Individual Protein Sulfotransferase 1A1 Homo sapiens Vmax/Km = 86.8 n.a. PMID[558754]
NPT2581 Individual Protein Sulfotransferase 1A1 Homo sapiens Km = 230.0 nM PMID[558754]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 83.0 % PMID[558751]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition > 89.8 % PMID[558752]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 83.0 % PMID[558752]
NPT1 Others Radical scavenging activity Activity = 11.0 10'3/M/s PMID[558753]
NPT25158 SINGLE PROTEIN Estrogen sulfotransferase Homo sapiens Km = 2713000.0 nM PMID[558754]
NPT25158 SINGLE PROTEIN Estrogen sulfotransferase Homo sapiens Vmax = 19.48 nmol/min/mg PMID[558754]
NPT25158 SINGLE PROTEIN Estrogen sulfotransferase Homo sapiens Vmax/Km = 0.007 n.a. PMID[558754]
NPT741 Individual Protein Tyrosinase Homo sapiens IC50 = 22000.0 nM PMID[558755]

☑ 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 NPC96890 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
0.9518 High Similarity NPC46580
0.9186 High Similarity NPC326634
0.9152 High Similarity NPC184964
0.8935 High Similarity NPC220765
0.8914 High Similarity NPC242209
0.8882 High Similarity NPC204717
0.8869 High Similarity NPC72980
0.883 High Similarity NPC314002
0.8779 High Similarity NPC171171
0.8743 High Similarity NPC99666
0.8647 High Similarity NPC42979
0.8639 High Similarity NPC224764
0.8634 High Similarity NPC183777
0.8631 High Similarity NPC474409
0.8598 High Similarity NPC131718
0.8588 High Similarity NPC106937
0.8531 High Similarity NPC324149
0.8497 Intermediate Similarity NPC212535
0.8494 Intermediate Similarity NPC102423
0.84 Intermediate Similarity NPC94943
0.8389 Intermediate Similarity NPC13880
0.8389 Intermediate Similarity NPC222018
0.8343 Intermediate Similarity NPC190007
0.8343 Intermediate Similarity NPC77555
0.8343 Intermediate Similarity NPC156704
0.8313 Intermediate Similarity NPC230869
0.8307 Intermediate Similarity NPC316981
0.8306 Intermediate Similarity NPC213308
0.8287 Intermediate Similarity NPC251090
0.8261 Intermediate Similarity NPC232727
0.8211 Intermediate Similarity NPC128084
0.8207 Intermediate Similarity NPC315491
0.8207 Intermediate Similarity NPC121772
0.8207 Intermediate Similarity NPC45459
0.8198 Intermediate Similarity NPC313791
0.8187 Intermediate Similarity NPC264285
0.8177 Intermediate Similarity NPC307963
0.8156 Intermediate Similarity NPC296527
0.8148 Intermediate Similarity NPC159856
0.8136 Intermediate Similarity NPC84478
0.8128 Intermediate Similarity NPC285558
0.8111 Intermediate Similarity NPC76748
0.8105 Intermediate Similarity NPC11464
0.8098 Intermediate Similarity NPC306376
0.8098 Intermediate Similarity NPC192315
0.8066 Intermediate Similarity NPC92111
0.8063 Intermediate Similarity NPC246518
0.8056 Intermediate Similarity NPC32771
0.8054 Intermediate Similarity NPC476167
0.8053 Intermediate Similarity NPC80596
0.8051 Intermediate Similarity NPC213530
0.8051 Intermediate Similarity NPC193267
0.8042 Intermediate Similarity NPC88008
0.8032 Intermediate Similarity NPC475070
0.8032 Intermediate Similarity NPC470500
0.8011 Intermediate Similarity NPC88363
0.799 Intermediate Similarity NPC142901
0.7979 Intermediate Similarity NPC53144
0.7977 Intermediate Similarity NPC473764
0.7977 Intermediate Similarity NPC314940
0.7964 Intermediate Similarity NPC469765
0.7964 Intermediate Similarity NPC259644
0.7964 Intermediate Similarity NPC469763
0.7964 Intermediate Similarity NPC25008
0.7964 Intermediate Similarity NPC469786
0.7964 Intermediate Similarity NPC469760
0.7964 Intermediate Similarity NPC73952
0.7952 Intermediate Similarity NPC105818
0.7952 Intermediate Similarity NPC24678
0.7946 Intermediate Similarity NPC243834
0.7946 Intermediate Similarity NPC153042
0.7946 Intermediate Similarity NPC70956
0.7941 Intermediate Similarity NPC279918
0.7929 Intermediate Similarity NPC16352
0.7927 Intermediate Similarity NPC314372
0.7917 Intermediate Similarity NPC70922
0.7917 Intermediate Similarity NPC167860
0.7917 Intermediate Similarity NPC212376
0.7917 Intermediate Similarity NPC75540
0.7917 Intermediate Similarity NPC5145
0.7917 Intermediate Similarity NPC123976
0.7917 Intermediate Similarity NPC211572
0.7917 Intermediate Similarity NPC80597
0.7914 Intermediate Similarity NPC190296
0.7906 Intermediate Similarity NPC171787
0.7895 Intermediate Similarity NPC282231
0.7887 Intermediate Similarity NPC266931
0.787 Intermediate Similarity NPC469785
0.787 Intermediate Similarity NPC141353
0.7853 Intermediate Similarity NPC60553
0.7849 Intermediate Similarity NPC311276
0.7848 Intermediate Similarity NPC82295
0.7846 Intermediate Similarity NPC470549
0.7835 Intermediate Similarity NPC219087
0.7824 Intermediate Similarity NPC469762
0.7814 Intermediate Similarity NPC83111
0.7812 Intermediate Similarity NPC18348
0.7806 Intermediate Similarity NPC170114
0.7795 Intermediate Similarity NPC477610
0.7789 Intermediate Similarity NPC60621
0.7789 Intermediate Similarity NPC200836
0.7778 Intermediate Similarity NPC48938
0.7759 Intermediate Similarity NPC49954
0.7759 Intermediate Similarity NPC54988
0.7759 Intermediate Similarity NPC474561
0.7759 Intermediate Similarity NPC160105
0.7753 Intermediate Similarity NPC111275
0.7746 Intermediate Similarity NPC40779
0.7742 Intermediate Similarity NPC276517
0.7737 Intermediate Similarity NPC475085
0.7737 Intermediate Similarity NPC199277
0.7737 Intermediate Similarity NPC291535
0.7737 Intermediate Similarity NPC135887
0.7737 Intermediate Similarity NPC475112
0.7732 Intermediate Similarity NPC85273
0.7725 Intermediate Similarity NPC176538
0.7714 Intermediate Similarity NPC63751
0.7714 Intermediate Similarity NPC78020
0.7705 Intermediate Similarity NPC278434
0.7696 Intermediate Similarity NPC134848
0.7684 Intermediate Similarity NPC314603
0.7674 Intermediate Similarity NPC92796
0.7674 Intermediate Similarity NPC135141
0.7663 Intermediate Similarity NPC128751
0.7663 Intermediate Similarity NPC246700
0.766 Intermediate Similarity NPC74153
0.7654 Intermediate Similarity NPC261195
0.7654 Intermediate Similarity NPC96102
0.7654 Intermediate Similarity NPC29886
0.7635 Intermediate Similarity NPC319232
0.7635 Intermediate Similarity NPC24370
0.7632 Intermediate Similarity NPC19872
0.7632 Intermediate Similarity NPC315957
0.7632 Intermediate Similarity NPC249040
0.7632 Intermediate Similarity NPC329747
0.7629 Intermediate Similarity NPC475910
0.7627 Intermediate Similarity NPC252590
0.7626 Intermediate Similarity NPC183407
0.7624 Intermediate Similarity NPC71037
0.7622 Intermediate Similarity NPC469497
0.7622 Intermediate Similarity NPC106833
0.7619 Intermediate Similarity NPC471957
0.7612 Intermediate Similarity NPC310118
0.7612 Intermediate Similarity NPC473317
0.7607 Intermediate Similarity NPC84911
0.7607 Intermediate Similarity NPC105127
0.76 Intermediate Similarity NPC74360
0.76 Intermediate Similarity NPC471178
0.7596 Intermediate Similarity NPC188387
0.7596 Intermediate Similarity NPC295158
0.7596 Intermediate Similarity NPC163421
0.7594 Intermediate Similarity NPC329541
0.7594 Intermediate Similarity NPC473821
0.7588 Intermediate Similarity NPC304926
0.7588 Intermediate Similarity NPC476041
0.7582 Intermediate Similarity NPC176127
0.7582 Intermediate Similarity NPC469358
0.7577 Intermediate Similarity NPC193777
0.7563 Intermediate Similarity NPC294620
0.7563 Intermediate Similarity NPC471603
0.7556 Intermediate Similarity NPC151939
0.7554 Intermediate Similarity NPC315555
0.7553 Intermediate Similarity NPC131017
0.755 Intermediate Similarity NPC477609
0.7543 Intermediate Similarity NPC194640
0.7542 Intermediate Similarity NPC149155
0.7542 Intermediate Similarity NPC203468
0.7542 Intermediate Similarity NPC110500
0.7538 Intermediate Similarity NPC330009
0.7538 Intermediate Similarity NPC39679
0.7538 Intermediate Similarity NPC210828
0.7538 Intermediate Similarity NPC86834
0.7528 Intermediate Similarity NPC470498
0.7527 Intermediate Similarity NPC95783
0.7525 Intermediate Similarity NPC469592
0.7525 Intermediate Similarity NPC471080
0.7515 Intermediate Similarity NPC73767
0.7515 Intermediate Similarity NPC110126
0.7514 Intermediate Similarity NPC55772
0.7514 Intermediate Similarity NPC201700
0.7513 Intermediate Similarity NPC476098
0.7513 Intermediate Similarity NPC70259
0.75 Intermediate Similarity NPC125597
0.75 Intermediate Similarity NPC27041
0.75 Intermediate Similarity NPC15102
0.75 Intermediate Similarity NPC267885
0.7486 Intermediate Similarity NPC471177
0.7486 Intermediate Similarity NPC59779
0.7486 Intermediate Similarity NPC124542
0.7485 Intermediate Similarity NPC216713
0.7475 Intermediate Similarity NPC276657
0.7473 Intermediate Similarity NPC472289
0.747 Intermediate Similarity NPC469779
0.747 Intermediate Similarity NPC279081
0.747 Intermediate Similarity NPC469761
0.747 Intermediate Similarity NPC469784
0.747 Intermediate Similarity NPC469768
0.747 Intermediate Similarity NPC469783
0.747 Intermediate Similarity NPC469767
0.747 Intermediate Similarity NPC230002

  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 NPC96890 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
0.8588 High Similarity NPD802 Phase 2
0.8547 High Similarity NPD7948 Phase 1
0.8483 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.8207 Intermediate Similarity NPD484 Approved
0.8177 Intermediate Similarity NPD1038 Approved
0.8138 Intermediate Similarity NPD1392 Approved
0.8046 Intermediate Similarity NPD5065 Approved
0.7978 Intermediate Similarity NPD1304 Clinical (unspecified phase)
0.7853 Intermediate Similarity NPD3930 Clinical (unspecified phase)
0.7806 Intermediate Similarity NPD5612 Discontinued
0.7801 Intermediate Similarity NPD3932 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD1325 Approved
0.7771 Intermediate Similarity NPD1326 Approved
0.7766 Intermediate Similarity NPD1768 Approved
0.7766 Intermediate Similarity NPD3814 Phase 1
0.774 Intermediate Similarity NPD9690 Approved
0.7733 Intermediate Similarity NPD9705 Discontinued
0.7733 Intermediate Similarity NPD112 Approved
0.7727 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD6344 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7654 Intermediate Similarity NPD198 Clinical (unspecified phase)
0.7632 Intermediate Similarity NPD1739 Approved
0.7632 Intermediate Similarity NPD1740 Approved
0.7626 Intermediate Similarity NPD6803 Clinical (unspecified phase)
0.7592 Intermediate Similarity NPD4511 Phase 1
0.7585 Intermediate Similarity NPD7558 Phase 2
0.7579 Intermediate Similarity NPD3825 Phase 3
0.7542 Intermediate Similarity NPD482 Approved
0.753 Intermediate Similarity NPD1592 Phase 3
0.7526 Intermediate Similarity NPD3003 Approved
0.7515 Intermediate Similarity NPD786 Approved
0.75 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7474 Intermediate Similarity NPD4795 Phase 2
0.7471 Intermediate Similarity NPD604 Clinical (unspecified phase)
0.7458 Intermediate Similarity NPD425 Approved
0.7458 Intermediate Similarity NPD424 Approved
0.7449 Intermediate Similarity NPD2189 Approved
0.7449 Intermediate Similarity NPD2187 Approved
0.7447 Intermediate Similarity NPD3404 Approved
0.7425 Intermediate Similarity NPD1722 Approved
0.7424 Intermediate Similarity NPD5067 Phase 2
0.7424 Intermediate Similarity NPD5066 Phase 2
0.7416 Intermediate Similarity NPD5069 Clinical (unspecified phase)
0.7401 Intermediate Similarity NPD926 Approved
0.7401 Intermediate Similarity NPD925 Approved
0.7387 Intermediate Similarity NPD3330 Phase 1
0.7384 Intermediate Similarity NPD9706 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD6595 Phase 3
0.7371 Intermediate Similarity NPD3931 Approved
0.7371 Intermediate Similarity NPD6975 Discontinued
0.7371 Intermediate Similarity NPD3928 Approved
0.7368 Intermediate Similarity NPD3324 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD5658 Approved
0.735 Intermediate Similarity NPD1322 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD5138 Approved
0.7345 Intermediate Similarity NPD5140 Approved
0.733 Intermediate Similarity NPD9398 Clinical (unspecified phase)
0.7318 Intermediate Similarity NPD2781 Approved
0.7303 Intermediate Similarity NPD2780 Approved
0.7303 Intermediate Similarity NPD2782 Approved
0.7297 Intermediate Similarity NPD2095 Phase 2
0.7297 Intermediate Similarity NPD2092 Phase 2
0.7297 Intermediate Similarity NPD2094 Phase 2
0.7296 Intermediate Similarity NPD5901 Discontinued
0.7295 Intermediate Similarity NPD7603 Discontinued
0.7287 Intermediate Similarity NPD4021 Phase 2
0.7273 Intermediate Similarity NPD2916 Discontinued
0.7273 Intermediate Similarity NPD706 Phase 1
0.7268 Intermediate Similarity NPD5751 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD9080 Approved
0.7258 Intermediate Similarity NPD2096 Phase 2
0.7258 Intermediate Similarity NPD2091 Phase 2
0.7241 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD3813 Approved
0.7234 Intermediate Similarity NPD2383 Phase 1
0.7228 Intermediate Similarity NPD5903 Approved
0.7228 Intermediate Similarity NPD4076 Approved
0.7228 Intermediate Similarity NPD4079 Approved
0.7228 Intermediate Similarity NPD5902 Approved
0.7225 Intermediate Similarity NPD4463 Approved
0.7225 Intermediate Similarity NPD4462 Approved
0.7225 Intermediate Similarity NPD9695 Approved
0.7222 Intermediate Similarity NPD6872 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD2176 Approved
0.7216 Intermediate Similarity NPD2177 Approved
0.7216 Intermediate Similarity NPD2175 Phase 3
0.7211 Intermediate Similarity NPD459 Clinical (unspecified phase)
0.7198 Intermediate Similarity NPD750 Phase 2
0.7196 Intermediate Similarity NPD8110 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD3506 Approved
0.7174 Intermediate Similarity NPD2144 Approved
0.7174 Intermediate Similarity NPD3505 Approved
0.7173 Intermediate Similarity NPD9689 Approved
0.7168 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD3100 Discontinued
0.7143 Intermediate Similarity NPD5934 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8431 Approved
0.7128 Intermediate Similarity NPD8396 Approved
0.7128 Intermediate Similarity NPD8395 Approved
0.7128 Intermediate Similarity NPD4118 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD2172 Phase 1
0.712 Intermediate Similarity NPD5100 Phase 3
0.7119 Intermediate Similarity NPD9383 Approved
0.7119 Intermediate Similarity NPD9382 Approved
0.7112 Intermediate Similarity NPD2391 Clinical (unspecified phase)
0.7112 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD3038 Discontinued
0.7055 Intermediate Similarity NPD9284 Approved
0.7053 Intermediate Similarity NPD6242 Discontinued
0.7053 Intermediate Similarity NPD6141 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD1620 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD1503 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD4548 Discontinued
0.7039 Intermediate Similarity NPD6985 Discontinued
0.7035 Intermediate Similarity NPD3397 Phase 2
0.7026 Intermediate Similarity NPD1622 Discontinued
0.7026 Intermediate Similarity NPD2952 Discontinued
0.7024 Intermediate Similarity NPD7112 Discontinued
0.7011 Intermediate Similarity NPD4703 Approved
0.7011 Intermediate Similarity NPD4702 Approved
0.701 Intermediate Similarity NPD2616 Phase 3
0.701 Intermediate Similarity NPD2615 Phase 3
0.701 Intermediate Similarity NPD3017 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD7194 Discontinued
0.7 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1684 Approved
0.7 Intermediate Similarity NPD1685 Approved
0.6995 Remote Similarity NPD996 Phase 2
0.6995 Remote Similarity NPD6569 Phase 2
0.6995 Remote Similarity NPD994 Phase 2
0.6995 Remote Similarity NPD3570 Phase 2
0.6989 Remote Similarity NPD2882 Phase 1
0.6986 Remote Similarity NPD1954 Phase 1
0.6983 Remote Similarity NPD1554 Clinical (unspecified phase)
0.6983 Remote Similarity NPD5255 Approved
0.6974 Remote Similarity NPD3127 Clinical (unspecified phase)
0.6968 Remote Similarity NPD7414 Clinical (unspecified phase)
0.6968 Remote Similarity NPD3178 Discontinued
0.6966 Remote Similarity NPD2469 Approved
0.6966 Remote Similarity NPD2468 Approved
0.6965 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6965 Remote Similarity NPD6290 Phase 2
0.6965 Remote Similarity NPD7222 Phase 2
0.6965 Remote Similarity NPD7453 Approved
0.6965 Remote Similarity NPD7452 Approved
0.6957 Remote Similarity NPD5632 Approved
0.6954 Remote Similarity NPD9687 Approved
0.6954 Remote Similarity NPD9688 Approved
0.6949 Remote Similarity NPD2837 Discontinued
0.6948 Remote Similarity NPD8512 Phase 3
0.6944 Remote Similarity NPD1404 Approved
0.6944 Remote Similarity NPD1403 Approved
0.6943 Remote Similarity NPD4699 Discontinued
0.694 Remote Similarity NPD2844 Phase 3
0.6935 Remote Similarity NPD6375 Clinical (unspecified phase)
0.6934 Remote Similarity NPD4845 Discontinued
0.6931 Remote Similarity NPD5522 Clinical (unspecified phase)
0.6931 Remote Similarity NPD7947 Clinical (unspecified phase)
0.6931 Remote Similarity NPD5596 Phase 2
0.693 Remote Similarity NPD6494 Phase 2
0.693 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4418 Discontinued
0.6923 Remote Similarity NPD4999 Phase 3
0.6923 Remote Similarity NPD6861 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3396 Approved
0.6923 Remote Similarity NPD4998 Phase 3
0.6923 Remote Similarity NPD3395 Approved
0.6912 Remote Similarity NPD5939 Approved
0.6912 Remote Similarity NPD949 Phase 1
0.6912 Remote Similarity NPD5936 Approved
0.6912 Remote Similarity NPD7470 Discontinued
0.6907 Remote Similarity NPD3924 Approved
0.6907 Remote Similarity NPD3923 Approved
0.6907 Remote Similarity NPD3922 Approved
0.6907 Remote Similarity NPD3921 Approved
0.6906 Remote Similarity NPD972 Clinical (unspecified phase)
0.6898 Remote Similarity NPD4072 Approved
0.6898 Remote Similarity NPD6159 Phase 2
0.6898 Remote Similarity NPD4071 Approved
0.6897 Remote Similarity NPD2125 Clinical (unspecified phase)
0.6891 Remote Similarity NPD5117 Phase 2
0.6889 Remote Similarity NPD704 Clinical (unspecified phase)
0.6882 Remote Similarity NPD4128 Approved
0.6878 Remote Similarity NPD4204 Approved
0.6878 Remote Similarity NPD8093 Discontinued
0.6878 Remote Similarity NPD4203 Approved
0.6872 Remote Similarity NPD4551 Phase 2
0.6869 Remote Similarity NPD7621 Clinical (unspecified phase)
0.6866 Remote Similarity NPD5426 Phase 3
0.6865 Remote Similarity NPD1078 Clinical (unspecified phase)
0.686 Remote Similarity NPD1649 Discontinued
0.6853 Remote Similarity NPD1229 Phase 2
0.6853 Remote Similarity NPD1219 Approved
0.6853 Remote Similarity NPD1218 Approved
0.685 Remote Similarity NPD8073 Approved
0.6849 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6848 Remote Similarity NPD1921 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