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: NPC313737

*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
NPT4515 Individual Protein NADH-ubiquinone oxidoreductase chain 1 Bos taurus IC50 = 6309.57 nM PMID[507580]
NPT32 Organism Mus musculus Mus musculus Latency = 9.9 n.a. PMID[507579]
NPT32 Organism Mus musculus Mus musculus Response = 0.0 n.a. PMID[507579]
NPT32 Organism Mus musculus Mus musculus Inhibition = 48.1 % PMID[507579]
NPT32 Organism Mus musculus Mus musculus Lethality = 100.0 % PMID[507579]
NPT32 Organism Mus musculus Mus musculus Lethality = 25.0 % PMID[507579]
NPT2 Others Unspecified IC50 > 100000.0 nM PMID[507580]
NPT2 Others Unspecified Inhibition = 70.0 % PMID[507580]

☑ 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 NPC313737 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 NPC6854
1.0 High Similarity NPC285078
0.992 High Similarity NPC130595
0.992 High Similarity NPC93882
0.9764 High Similarity NPC218530
0.9683 High Similarity NPC308885
0.9683 High Similarity NPC255550
0.9444 High Similarity NPC153990
0.9225 High Similarity NPC114102
0.9154 High Similarity NPC214869
0.907 High Similarity NPC155838
0.9 High Similarity NPC35961
0.9 High Similarity NPC195749
0.9 High Similarity NPC52029
0.896 High Similarity NPC160120
0.896 High Similarity NPC53596
0.896 High Similarity NPC471308
0.896 High Similarity NPC289330
0.896 High Similarity NPC17388
0.8915 High Similarity NPC301713
0.8846 High Similarity NPC251571
0.8741 High Similarity NPC275027
0.8702 High Similarity NPC186898
0.8682 High Similarity NPC140359
0.8682 High Similarity NPC13020
0.8676 High Similarity NPC41473
0.8676 High Similarity NPC160607
0.8676 High Similarity NPC204848
0.8676 High Similarity NPC14600
0.8676 High Similarity NPC312770
0.8613 High Similarity NPC299583
0.8605 High Similarity NPC471314
0.8605 High Similarity NPC471315
0.8511 High Similarity NPC5462
0.848 Intermediate Similarity NPC142599
0.8478 Intermediate Similarity NPC296898
0.8467 Intermediate Similarity NPC301050
0.8467 Intermediate Similarity NPC131204
0.8429 Intermediate Similarity NPC100478
0.8429 Intermediate Similarity NPC222039
0.8421 Intermediate Similarity NPC191302
0.8414 Intermediate Similarity NPC52475
0.8356 Intermediate Similarity NPC18614
0.8295 Intermediate Similarity NPC268572
0.8284 Intermediate Similarity NPC291449
0.8284 Intermediate Similarity NPC41331
0.8284 Intermediate Similarity NPC99798
0.8284 Intermediate Similarity NPC157740
0.8284 Intermediate Similarity NPC172403
0.8264 Intermediate Similarity NPC179825
0.8264 Intermediate Similarity NPC277857
0.8264 Intermediate Similarity NPC191376
0.8264 Intermediate Similarity NPC115144
0.8264 Intermediate Similarity NPC321505
0.824 Intermediate Similarity NPC156840
0.824 Intermediate Similarity NPC8547
0.824 Intermediate Similarity NPC257124
0.824 Intermediate Similarity NPC173746
0.8235 Intermediate Similarity NPC326599
0.8235 Intermediate Similarity NPC329595
0.8222 Intermediate Similarity NPC246974
0.8222 Intermediate Similarity NPC147247
0.8209 Intermediate Similarity NPC251466
0.8209 Intermediate Similarity NPC156944
0.8207 Intermediate Similarity NPC428
0.8207 Intermediate Similarity NPC135538
0.8207 Intermediate Similarity NPC24233
0.8207 Intermediate Similarity NPC476571
0.8207 Intermediate Similarity NPC246587
0.8207 Intermediate Similarity NPC147390
0.82 Intermediate Similarity NPC329837
0.8163 Intermediate Similarity NPC127402
0.8154 Intermediate Similarity NPC43275
0.8151 Intermediate Similarity NPC477565
0.8151 Intermediate Similarity NPC103379
0.814 Intermediate Similarity NPC164386
0.814 Intermediate Similarity NPC283468
0.814 Intermediate Similarity NPC120075
0.8134 Intermediate Similarity NPC152186
0.8134 Intermediate Similarity NPC71105
0.8134 Intermediate Similarity NPC207541
0.8134 Intermediate Similarity NPC182147
0.8134 Intermediate Similarity NPC170583
0.8134 Intermediate Similarity NPC246133
0.8125 Intermediate Similarity NPC185838
0.8085 Intermediate Similarity NPC231572
0.8082 Intermediate Similarity NPC471032
0.8082 Intermediate Similarity NPC470935
0.808 Intermediate Similarity NPC36108
0.808 Intermediate Similarity NPC233731
0.808 Intermediate Similarity NPC246358
0.808 Intermediate Similarity NPC7097
0.8077 Intermediate Similarity NPC470626
0.8077 Intermediate Similarity NPC122009
0.806 Intermediate Similarity NPC300955
0.8056 Intermediate Similarity NPC294249
0.8045 Intermediate Similarity NPC298486
0.8041 Intermediate Similarity NPC277669
0.8041 Intermediate Similarity NPC76213
0.8029 Intermediate Similarity NPC160193
0.8029 Intermediate Similarity NPC470706
0.8028 Intermediate Similarity NPC477837
0.8028 Intermediate Similarity NPC477838
0.8015 Intermediate Similarity NPC310338
0.8015 Intermediate Similarity NPC281298
0.8015 Intermediate Similarity NPC24474
0.8015 Intermediate Similarity NPC311595
0.8014 Intermediate Similarity NPC254610
0.8014 Intermediate Similarity NPC193528
0.8014 Intermediate Similarity NPC476151
0.8 Intermediate Similarity NPC107602
0.8 Intermediate Similarity NPC293619
0.7987 Intermediate Similarity NPC82285
0.7987 Intermediate Similarity NPC133011
0.7973 Intermediate Similarity NPC97221
0.7973 Intermediate Similarity NPC151895
0.7973 Intermediate Similarity NPC192768
0.7973 Intermediate Similarity NPC220858
0.7973 Intermediate Similarity NPC88249
0.7959 Intermediate Similarity NPC153644
0.7956 Intermediate Similarity NPC469977
0.7955 Intermediate Similarity NPC165133
0.7955 Intermediate Similarity NPC117780
0.7955 Intermediate Similarity NPC242885
0.7955 Intermediate Similarity NPC232316
0.7955 Intermediate Similarity NPC227217
0.7955 Intermediate Similarity NPC56214
0.7955 Intermediate Similarity NPC95614
0.7953 Intermediate Similarity NPC139617
0.7953 Intermediate Similarity NPC195873
0.7953 Intermediate Similarity NPC166837
0.7953 Intermediate Similarity NPC78918
0.7949 Intermediate Similarity NPC66573
0.7937 Intermediate Similarity NPC258056
0.7933 Intermediate Similarity NPC2295
0.7933 Intermediate Similarity NPC477564
0.7923 Intermediate Similarity NPC221049
0.7905 Intermediate Similarity NPC60538
0.7905 Intermediate Similarity NPC207824
0.7895 Intermediate Similarity NPC183262
0.7895 Intermediate Similarity NPC207613
0.7881 Intermediate Similarity NPC127674
0.7881 Intermediate Similarity NPC295691
0.7881 Intermediate Similarity NPC276588
0.7881 Intermediate Similarity NPC469817
0.7881 Intermediate Similarity NPC207757
0.7881 Intermediate Similarity NPC278799
0.7881 Intermediate Similarity NPC172765
0.7881 Intermediate Similarity NPC204828
0.7881 Intermediate Similarity NPC54379
0.7881 Intermediate Similarity NPC2413
0.7881 Intermediate Similarity NPC110416
0.7881 Intermediate Similarity NPC193949
0.7881 Intermediate Similarity NPC189266
0.7881 Intermediate Similarity NPC249797
0.7881 Intermediate Similarity NPC184026
0.7881 Intermediate Similarity NPC5238
0.7881 Intermediate Similarity NPC39701
0.7874 Intermediate Similarity NPC474149
0.7874 Intermediate Similarity NPC137685
0.7863 Intermediate Similarity NPC86947
0.7842 Intermediate Similarity NPC476570
0.784 Intermediate Similarity NPC231705
0.7836 Intermediate Similarity NPC211992
0.7836 Intermediate Similarity NPC343720
0.7836 Intermediate Similarity NPC312675
0.7836 Intermediate Similarity NPC38996
0.7836 Intermediate Similarity NPC201777
0.7836 Intermediate Similarity NPC473853
0.7836 Intermediate Similarity NPC184651
0.7836 Intermediate Similarity NPC470212
0.7836 Intermediate Similarity NPC262156
0.7836 Intermediate Similarity NPC54872
0.7836 Intermediate Similarity NPC113865
0.7836 Intermediate Similarity NPC324571
0.7836 Intermediate Similarity NPC160380
0.7829 Intermediate Similarity NPC147091
0.782 Intermediate Similarity NPC263835
0.7803 Intermediate Similarity NPC255675
0.7801 Intermediate Similarity NPC473463
0.7794 Intermediate Similarity NPC20443
0.7794 Intermediate Similarity NPC312404
0.7794 Intermediate Similarity NPC60517
0.7794 Intermediate Similarity NPC95733
0.7794 Intermediate Similarity NPC146886
0.7794 Intermediate Similarity NPC62101
0.7794 Intermediate Similarity NPC273686
0.7778 Intermediate Similarity NPC235628
0.7778 Intermediate Similarity NPC85488
0.7778 Intermediate Similarity NPC314682
0.7778 Intermediate Similarity NPC77572
0.7778 Intermediate Similarity NPC142297
0.7762 Intermediate Similarity NPC471316
0.7761 Intermediate Similarity NPC83279
0.7761 Intermediate Similarity NPC284078
0.7752 Intermediate Similarity NPC146422
0.7744 Intermediate Similarity NPC181969
0.7744 Intermediate Similarity NPC299406
0.7744 Intermediate Similarity NPC320987
0.7744 Intermediate Similarity NPC20674

  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 NPC313737 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
0.992 High Similarity NPD2674 Phase 3
0.9683 High Similarity NPD3144 Approved
0.9683 High Similarity NPD3145 Approved
0.8897 High Similarity NPD7153 Discontinued
0.8478 Intermediate Similarity NPD2161 Phase 2
0.824 Intermediate Similarity NPD228 Approved
0.8138 Intermediate Similarity NPD4123 Phase 3
0.8112 Intermediate Similarity NPD6331 Phase 2
0.7985 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7956 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.791 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.7891 Intermediate Similarity NPD4739 Approved
0.7867 Intermediate Similarity NPD4675 Approved
0.7867 Intermediate Similarity NPD4678 Approved
0.7862 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.7852 Intermediate Similarity NPD1669 Approved
0.7842 Intermediate Similarity NPD5718 Phase 2
0.7838 Intermediate Similarity NPD7526 Approved
0.7838 Intermediate Similarity NPD52 Approved
0.7838 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7793 Intermediate Similarity NPD3060 Approved
0.7752 Intermediate Similarity NPD9377 Approved
0.7752 Intermediate Similarity NPD9379 Approved
0.7724 Intermediate Similarity NPD4664 Clinical (unspecified phase)
0.7712 Intermediate Similarity NPD5773 Approved
0.7712 Intermediate Similarity NPD5772 Approved
0.7692 Intermediate Similarity NPD7201 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD824 Approved
0.7664 Intermediate Similarity NPD2922 Phase 1
0.766 Intermediate Similarity NPD7477 Discontinued
0.766 Intermediate Similarity NPD839 Approved
0.766 Intermediate Similarity NPD840 Approved
0.7658 Intermediate Similarity NPD4083 Discontinued
0.7655 Intermediate Similarity NPD1375 Discontinued
0.7643 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7606 Intermediate Similarity NPD1558 Phase 1
0.76 Intermediate Similarity NPD5261 Clinical (unspecified phase)
0.7569 Intermediate Similarity NPD6896 Approved
0.7569 Intermediate Similarity NPD6895 Approved
0.7568 Intermediate Similarity NPD5241 Discontinued
0.7564 Intermediate Similarity NPD7831 Phase 2
0.7564 Intermediate Similarity NPD7832 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD4055 Discovery
0.7564 Intermediate Similarity NPD7833 Phase 2
0.7556 Intermediate Similarity NPD2668 Approved
0.7556 Intermediate Similarity NPD2667 Approved
0.7551 Intermediate Similarity NPD4162 Approved
0.7536 Intermediate Similarity NPD5310 Approved
0.7536 Intermediate Similarity NPD5311 Approved
0.7534 Intermediate Similarity NPD3656 Approved
0.7533 Intermediate Similarity NPD1754 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2157 Approved
0.75 Intermediate Similarity NPD1712 Approved
0.7484 Intermediate Similarity NPD6818 Clinical (unspecified phase)
0.7482 Intermediate Similarity NPD3055 Approved
0.7482 Intermediate Similarity NPD3053 Approved
0.7481 Intermediate Similarity NPD821 Approved
0.7468 Intermediate Similarity NPD4773 Phase 2
0.7468 Intermediate Similarity NPD4772 Phase 2
0.7464 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7451 Intermediate Similarity NPD4005 Discontinued
0.7436 Intermediate Similarity NPD2563 Approved
0.7436 Intermediate Similarity NPD2560 Approved
0.7432 Intermediate Similarity NPD5177 Phase 3
0.7426 Intermediate Similarity NPD9384 Approved
0.7426 Intermediate Similarity NPD9381 Approved
0.7424 Intermediate Similarity NPD5283 Phase 1
0.7417 Intermediate Similarity NPD4584 Approved
0.7413 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.7413 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD1024 Discontinued
0.7394 Intermediate Similarity NPD3027 Phase 3
0.7391 Intermediate Similarity NPD2898 Approved
0.7391 Intermediate Similarity NPD2233 Approved
0.7391 Intermediate Similarity NPD2230 Approved
0.7391 Intermediate Similarity NPD2232 Approved
0.7379 Intermediate Similarity NPD2653 Approved
0.7375 Intermediate Similarity NPD4010 Discontinued
0.7372 Intermediate Similarity NPD2978 Approved
0.7372 Intermediate Similarity NPD2977 Approved
0.7365 Intermediate Similarity NPD1044 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD4357 Discontinued
0.7343 Intermediate Similarity NPD5110 Phase 2
0.7343 Intermediate Similarity NPD5111 Phase 2
0.7343 Intermediate Similarity NPD5109 Approved
0.7342 Intermediate Similarity NPD5604 Discontinued
0.7338 Intermediate Similarity NPD9622 Approved
0.7333 Intermediate Similarity NPD2219 Phase 1
0.732 Intermediate Similarity NPD2122 Discontinued
0.732 Intermediate Similarity NPD6030 Approved
0.732 Intermediate Similarity NPD6031 Approved
0.7315 Intermediate Similarity NPD4236 Phase 3
0.7315 Intermediate Similarity NPD4237 Approved
0.7308 Intermediate Similarity NPD5720 Discontinued
0.7308 Intermediate Similarity NPD7945 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD9619 Approved
0.7305 Intermediate Similarity NPD9621 Approved
0.7305 Intermediate Similarity NPD6584 Phase 3
0.7305 Intermediate Similarity NPD9620 Approved
0.7303 Intermediate Similarity NPD1771 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD3687 Approved
0.7273 Intermediate Similarity NPD3686 Approved
0.7267 Intermediate Similarity NPD6071 Discontinued
0.7248 Intermediate Similarity NPD3655 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD5089 Approved
0.7244 Intermediate Similarity NPD5090 Approved
0.7241 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD5602 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD4017 Approved
0.7226 Intermediate Similarity NPD1357 Approved
0.7226 Intermediate Similarity NPD7261 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD601 Approved
0.7222 Intermediate Similarity NPD597 Approved
0.7222 Intermediate Similarity NPD598 Approved
0.7219 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD3692 Discontinued
0.7214 Intermediate Similarity NPD1420 Approved
0.7214 Intermediate Similarity NPD1421 Approved
0.7211 Intermediate Similarity NPD6111 Discontinued
0.7208 Intermediate Similarity NPD3641 Approved
0.7208 Intermediate Similarity NPD3639 Approved
0.7208 Intermediate Similarity NPD3640 Phase 3
0.7203 Intermediate Similarity NPD600 Approved
0.7203 Intermediate Similarity NPD596 Approved
0.72 Intermediate Similarity NPD2458 Approved
0.72 Intermediate Similarity NPD2460 Phase 3
0.72 Intermediate Similarity NPD2459 Approved
0.719 Intermediate Similarity NPD1424 Approved
0.7181 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD2684 Approved
0.7172 Intermediate Similarity NPD1130 Approved
0.7172 Intermediate Similarity NPD1132 Approved
0.7172 Intermediate Similarity NPD1423 Approved
0.7172 Intermediate Similarity NPD1136 Approved
0.7171 Intermediate Similarity NPD7124 Phase 2
0.7162 Intermediate Similarity NPD4108 Discontinued
0.7162 Intermediate Similarity NPD3693 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD2883 Discontinued
0.716 Intermediate Similarity NPD4606 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2235 Phase 2
0.7143 Intermediate Similarity NPD2231 Phase 2
0.7143 Intermediate Similarity NPD5314 Approved
0.7143 Intermediate Similarity NPD1772 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD3059 Approved
0.7123 Intermediate Similarity NPD2238 Phase 2
0.7123 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD3061 Approved
0.7123 Intermediate Similarity NPD3620 Phase 2
0.7123 Intermediate Similarity NPD3062 Approved
0.7121 Intermediate Similarity NPD3022 Approved
0.7121 Intermediate Similarity NPD3021 Approved
0.7105 Intermediate Similarity NPD302 Approved
0.7103 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD1039 Discontinued
0.7101 Intermediate Similarity NPD8053 Approved
0.7101 Intermediate Similarity NPD8054 Approved
0.7099 Intermediate Similarity NPD2821 Approved
0.7092 Intermediate Similarity NPD6583 Phase 3
0.7092 Intermediate Similarity NPD3685 Discontinued
0.7092 Intermediate Similarity NPD6582 Phase 2
0.709 Intermediate Similarity NPD7843 Approved
0.7089 Intermediate Similarity NPD7298 Approved
0.7083 Intermediate Similarity NPD7132 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD27 Approved
0.7073 Intermediate Similarity NPD677 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD2489 Approved
0.707 Intermediate Similarity NPD3296 Phase 1
0.707 Intermediate Similarity NPD5617 Suspended
0.7068 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD7905 Discontinued
0.7059 Intermediate Similarity NPD7157 Approved
0.7059 Intermediate Similarity NPD6783 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD259 Phase 1
0.7051 Intermediate Similarity NPD950 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD5563 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD9296 Approved
0.7037 Intermediate Similarity NPD2228 Approved
0.7037 Intermediate Similarity NPD2234 Approved
0.7037 Intermediate Similarity NPD2229 Approved
0.7035 Intermediate Similarity NPD6377 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD2492 Phase 1
0.7025 Intermediate Similarity NPD6072 Discontinued
0.7023 Intermediate Similarity NPD1444 Approved
0.7023 Intermediate Similarity NPD1445 Approved
0.7014 Intermediate Similarity NPD9494 Approved
0.7006 Intermediate Similarity NPD3111 Phase 1
0.7006 Intermediate Similarity NPD3866 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3156 Discontinued
0.6993 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6987 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6985 Remote Similarity NPD595 Approved
0.6985 Remote Similarity NPD593 Approved
0.6972 Remote Similarity NPD4129 Approved
0.6968 Remote Similarity NPD2874 Phase 2

  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