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ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC268161

*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
NPT91 Cell Line KB Homo sapiens ED50 > 25.0 ug ml-1 PMID[540243]

☑ 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 NPC268161 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
0.9933 High Similarity NPC7973
0.9933 High Similarity NPC78302
0.9933 High Similarity NPC472438
0.9933 High Similarity NPC235215
0.9933 High Similarity NPC29841
0.9867 High Similarity NPC261004
0.9867 High Similarity NPC115798
0.9867 High Similarity NPC19687
0.9867 High Similarity NPC22472
0.9867 High Similarity NPC288669
0.9867 High Similarity NPC152166
0.9867 High Similarity NPC4481
0.9867 High Similarity NPC18772
0.9867 High Similarity NPC130894
0.9867 High Similarity NPC300943
0.9867 High Similarity NPC9609
0.9867 High Similarity NPC191459
0.9867 High Similarity NPC25495
0.9867 High Similarity NPC176300
0.9867 High Similarity NPC253634
0.9867 High Similarity NPC143828
0.9867 High Similarity NPC7846
0.9867 High Similarity NPC204854
0.9867 High Similarity NPC105242
0.9867 High Similarity NPC193842
0.9867 High Similarity NPC18607
0.9866 High Similarity NPC55619
0.9866 High Similarity NPC100916
0.9866 High Similarity NPC474520
0.9866 High Similarity NPC200388
0.98 High Similarity NPC224137
0.98 High Similarity NPC176665
0.98 High Similarity NPC110070
0.98 High Similarity NPC305663
0.98 High Similarity NPC75215
0.98 High Similarity NPC203891
0.98 High Similarity NPC163524
0.98 High Similarity NPC227192
0.98 High Similarity NPC287979
0.98 High Similarity NPC189179
0.98 High Similarity NPC101830
0.98 High Similarity NPC93376
0.9733 High Similarity NPC49824
0.9733 High Similarity NPC266960
0.9733 High Similarity NPC98661
0.9733 High Similarity NPC43243
0.9733 High Similarity NPC247017
0.9733 High Similarity NPC178854
0.9733 High Similarity NPC292107
0.9733 High Similarity NPC245546
0.9732 High Similarity NPC276409
0.9732 High Similarity NPC250822
0.9732 High Similarity NPC162351
0.9732 High Similarity NPC246204
0.9732 High Similarity NPC75279
0.9732 High Similarity NPC58382
0.9671 High Similarity NPC246478
0.9667 High Similarity NPC92659
0.9667 High Similarity NPC146165
0.9667 High Similarity NPC26227
0.9667 High Similarity NPC201451
0.9667 High Similarity NPC227325
0.9667 High Similarity NPC167815
0.9667 High Similarity NPC163780
0.9667 High Similarity NPC50715
0.9667 High Similarity NPC183597
0.9667 High Similarity NPC4455
0.9667 High Similarity NPC128863
0.9667 High Similarity NPC44079
0.9667 High Similarity NPC214138
0.9667 High Similarity NPC196439
0.9667 High Similarity NPC208197
0.9667 High Similarity NPC201136
0.9667 High Similarity NPC2476
0.9667 High Similarity NPC32557
0.9667 High Similarity NPC138360
0.9667 High Similarity NPC280339
0.9667 High Similarity NPC189960
0.9664 High Similarity NPC142540
0.9664 High Similarity NPC123886
0.961 High Similarity NPC470459
0.9603 High Similarity NPC265511
0.96 High Similarity NPC231018
0.96 High Similarity NPC274327
0.96 High Similarity NPC270620
0.96 High Similarity NPC183878
0.96 High Similarity NPC145379
0.96 High Similarity NPC255350
0.96 High Similarity NPC176775
0.96 High Similarity NPC78326
0.96 High Similarity NPC160951
0.96 High Similarity NPC86485
0.96 High Similarity NPC236223
0.96 High Similarity NPC179126
0.96 High Similarity NPC47781
0.96 High Similarity NPC22519
0.96 High Similarity NPC69394
0.9597 High Similarity NPC28274
0.9597 High Similarity NPC50403
0.9597 High Similarity NPC76376
0.9597 High Similarity NPC133953
0.9548 High Similarity NPC470457
0.9536 High Similarity NPC20830
0.9536 High Similarity NPC256612
0.9536 High Similarity NPC213622
0.9533 High Similarity NPC100887
0.9533 High Similarity NPC222830
0.9533 High Similarity NPC82325
0.9533 High Similarity NPC134677
0.9533 High Similarity NPC131624
0.9533 High Similarity NPC198826
0.9533 High Similarity NPC239128
0.9533 High Similarity NPC293183
0.9533 High Similarity NPC187498
0.9533 High Similarity NPC57030
0.9533 High Similarity NPC301323
0.9533 High Similarity NPC275836
0.9533 High Similarity NPC25270
0.9533 High Similarity NPC162313
0.9533 High Similarity NPC279989
0.9533 High Similarity NPC156222
0.9533 High Similarity NPC83508
0.9533 High Similarity NPC27208
0.9533 High Similarity NPC256283
0.9533 High Similarity NPC275722
0.9533 High Similarity NPC212678
0.9533 High Similarity NPC71334
0.9533 High Similarity NPC301123
0.9533 High Similarity NPC120163
0.9533 High Similarity NPC188203
0.9533 High Similarity NPC241498
0.953 High Similarity NPC219330
0.9487 High Similarity NPC470462
0.9477 High Similarity NPC195832
0.9467 High Similarity NPC125062
0.9467 High Similarity NPC236769
0.9467 High Similarity NPC252933
0.9467 High Similarity NPC54394
0.9467 High Similarity NPC226973
0.9467 High Similarity NPC225731
0.9467 High Similarity NPC200740
0.9467 High Similarity NPC208043
0.9463 High Similarity NPC328119
0.9463 High Similarity NPC48479
0.9463 High Similarity NPC181250
0.9463 High Similarity NPC177298
0.9427 High Similarity NPC76482
0.9427 High Similarity NPC158761
0.9427 High Similarity NPC470456
0.9412 High Similarity NPC470402
0.9404 High Similarity NPC60972
0.9404 High Similarity NPC39732
0.9404 High Similarity NPC55205
0.94 High Similarity NPC259058
0.94 High Similarity NPC286342
0.94 High Similarity NPC166753
0.94 High Similarity NPC201547
0.94 High Similarity NPC184136
0.94 High Similarity NPC188871
0.94 High Similarity NPC50728
0.94 High Similarity NPC77858
0.94 High Similarity NPC306821
0.94 High Similarity NPC149127
0.9396 High Similarity NPC120464
0.9367 High Similarity NPC280493
0.9359 High Similarity NPC41301
0.9351 High Similarity NPC152904
0.9346 High Similarity NPC472916
0.9342 High Similarity NPC250557
0.9342 High Similarity NPC280937
0.9338 High Similarity NPC171010
0.9338 High Similarity NPC308451
0.9338 High Similarity NPC260895
0.9333 High Similarity NPC17286
0.9333 High Similarity NPC259713
0.9333 High Similarity NPC137062
0.9333 High Similarity NPC270465
0.9333 High Similarity NPC159103
0.9333 High Similarity NPC195351
0.9333 High Similarity NPC183950
0.9333 High Similarity NPC216318
0.9333 High Similarity NPC69752
0.9333 High Similarity NPC296197
0.9333 High Similarity NPC52005
0.9333 High Similarity NPC287101
0.9333 High Similarity NPC223579
0.9333 High Similarity NPC87125
0.9329 High Similarity NPC30647
0.9329 High Similarity NPC62536
0.9329 High Similarity NPC33265
0.9329 High Similarity NPC55557
0.9329 High Similarity NPC61871
0.9324 High Similarity NPC165512
0.9304 High Similarity NPC295082
0.929 High Similarity NPC476980
0.929 High Similarity NPC263449
0.9286 High Similarity NPC474208
0.9286 High Similarity NPC96167
0.9286 High Similarity NPC156057
0.9286 High Similarity NPC472913

  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 NPC268161 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
0.96 High Similarity NPD2801 Approved
0.9221 High Similarity NPD3882 Suspended
0.9156 High Similarity NPD3817 Phase 2
0.9133 High Similarity NPD1512 Approved
0.9026 High Similarity NPD1934 Approved
0.9018 High Similarity NPD4338 Clinical (unspecified phase)
0.9 High Similarity NPD1511 Approved
0.8938 High Similarity NPD6167 Clinical (unspecified phase)
0.8938 High Similarity NPD6166 Phase 2
0.8938 High Similarity NPD6168 Clinical (unspecified phase)
0.8846 High Similarity NPD2393 Clinical (unspecified phase)
0.878 High Similarity NPD6797 Phase 2
0.8727 High Similarity NPD7251 Discontinued
0.8712 High Similarity NPD3818 Discontinued
0.8693 High Similarity NPD4378 Clinical (unspecified phase)
0.8675 High Similarity NPD7808 Phase 3
0.8659 High Similarity NPD7054 Approved
0.8606 High Similarity NPD7472 Approved
0.8553 High Similarity NPD5402 Approved
0.85 High Similarity NPD4868 Clinical (unspecified phase)
0.8494 Intermediate Similarity NPD7074 Phase 3
0.8447 Intermediate Similarity NPD7075 Discontinued
0.8428 Intermediate Similarity NPD6801 Discontinued
0.8387 Intermediate Similarity NPD6799 Approved
0.8344 Intermediate Similarity NPD5494 Approved
0.8302 Intermediate Similarity NPD4380 Phase 2
0.8293 Intermediate Similarity NPD1247 Approved
0.8261 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8261 Intermediate Similarity NPD1465 Phase 2
0.8242 Intermediate Similarity NPD6232 Discontinued
0.8225 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8221 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8214 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8204 Intermediate Similarity NPD7473 Discontinued
0.8117 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8117 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8113 Intermediate Similarity NPD5403 Approved
0.8105 Intermediate Similarity NPD1510 Phase 2
0.8101 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8084 Intermediate Similarity NPD3926 Phase 2
0.8075 Intermediate Similarity NPD6599 Discontinued
0.8065 Intermediate Similarity NPD1549 Phase 2
0.8052 Intermediate Similarity NPD2796 Approved
0.7987 Intermediate Similarity NPD5401 Approved
0.7964 Intermediate Similarity NPD6959 Discontinued
0.7961 Intermediate Similarity NPD943 Approved
0.7961 Intermediate Similarity NPD1240 Approved
0.7952 Intermediate Similarity NPD919 Approved
0.7949 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7927 Intermediate Similarity NPD7819 Suspended
0.7895 Intermediate Similarity NPD5844 Phase 1
0.7879 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD1607 Approved
0.7805 Intermediate Similarity NPD7411 Suspended
0.7799 Intermediate Similarity NPD6190 Approved
0.7792 Intermediate Similarity NPD230 Phase 1
0.7785 Intermediate Similarity NPD2800 Approved
0.7756 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7748 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7707 Intermediate Similarity NPD2935 Discontinued
0.7697 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7677 Intermediate Similarity NPD447 Suspended
0.7669 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7657 Intermediate Similarity NPD6559 Discontinued
0.763 Intermediate Similarity NPD3751 Discontinued
0.7625 Intermediate Similarity NPD3750 Approved
0.7622 Intermediate Similarity NPD1653 Approved
0.7613 Intermediate Similarity NPD1613 Approved
0.7613 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7602 Intermediate Similarity NPD3787 Discontinued
0.7569 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7546 Intermediate Similarity NPD2534 Approved
0.7546 Intermediate Similarity NPD2532 Approved
0.7546 Intermediate Similarity NPD2533 Approved
0.7532 Intermediate Similarity NPD3027 Phase 3
0.7529 Intermediate Similarity NPD6234 Discontinued
0.7516 Intermediate Similarity NPD6651 Approved
0.7514 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7486 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD1551 Phase 2
0.7484 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD3749 Approved
0.7455 Intermediate Similarity NPD920 Approved
0.7442 Intermediate Similarity NPD7199 Phase 2
0.7414 Intermediate Similarity NPD2403 Approved
0.7412 Intermediate Similarity NPD7768 Phase 2
0.7407 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD9494 Approved
0.738 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7378 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD6099 Approved
0.7375 Intermediate Similarity NPD6100 Approved
0.7368 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD3226 Approved
0.7346 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7346 Intermediate Similarity NPD1243 Approved
0.7342 Intermediate Similarity NPD1933 Approved
0.7337 Intermediate Similarity NPD37 Approved
0.7329 Intermediate Similarity NPD2344 Approved
0.7325 Intermediate Similarity NPD6233 Phase 2
0.7312 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD3748 Approved
0.731 Intermediate Similarity NPD4967 Phase 2
0.731 Intermediate Similarity NPD4966 Approved
0.731 Intermediate Similarity NPD4965 Approved
0.7303 Intermediate Similarity NPD5953 Discontinued
0.7301 Intermediate Similarity NPD4628 Phase 3
0.7288 Intermediate Similarity NPD7286 Phase 2
0.7273 Intermediate Similarity NPD7390 Discontinued
0.7263 Intermediate Similarity NPD7685 Pre-registration
0.7261 Intermediate Similarity NPD2313 Discontinued
0.7253 Intermediate Similarity NPD8434 Phase 2
0.7232 Intermediate Similarity NPD7228 Approved
0.7229 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD2799 Discontinued
0.7196 Intermediate Similarity NPD6778 Approved
0.7196 Intermediate Similarity NPD6776 Approved
0.7196 Intermediate Similarity NPD6777 Approved
0.7196 Intermediate Similarity NPD6782 Approved
0.7196 Intermediate Similarity NPD6779 Approved
0.7196 Intermediate Similarity NPD6780 Approved
0.7196 Intermediate Similarity NPD6781 Approved
0.719 Intermediate Similarity NPD9269 Phase 2
0.7173 Intermediate Similarity NPD7435 Discontinued
0.7161 Intermediate Similarity NPD1203 Approved
0.7152 Intermediate Similarity NPD2309 Approved
0.7152 Intermediate Similarity NPD6798 Discontinued
0.7135 Intermediate Similarity NPD6844 Discontinued
0.7134 Intermediate Similarity NPD6832 Phase 2
0.7126 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD2346 Discontinued
0.7108 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD1548 Phase 1
0.707 Intermediate Similarity NPD3018 Phase 2
0.7065 Intermediate Similarity NPD8150 Discontinued
0.7062 Intermediate Similarity NPD5242 Approved
0.7052 Intermediate Similarity NPD5353 Approved
0.7044 Intermediate Similarity NPD3268 Approved
0.703 Intermediate Similarity NPD2654 Approved
0.7025 Intermediate Similarity NPD4908 Phase 1
0.7019 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD6355 Discontinued
0.7013 Intermediate Similarity NPD422 Phase 1
0.7006 Intermediate Similarity NPD5711 Approved
0.7006 Intermediate Similarity NPD5710 Approved
0.7006 Intermediate Similarity NPD2798 Approved
0.6995 Remote Similarity NPD7696 Phase 3
0.6995 Remote Similarity NPD7698 Approved
0.6995 Remote Similarity NPD8313 Approved
0.6995 Remote Similarity NPD8312 Approved
0.6995 Remote Similarity NPD7697 Approved
0.6994 Remote Similarity NPD7033 Discontinued
0.6977 Remote Similarity NPD6386 Approved
0.6977 Remote Similarity NPD6385 Approved
0.6968 Remote Similarity NPD9717 Approved
0.6964 Remote Similarity NPD4357 Discontinued
0.6959 Remote Similarity NPD7871 Phase 2
0.6959 Remote Similarity NPD7870 Phase 2
0.6957 Remote Similarity NPD4060 Phase 1
0.6954 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6954 Remote Similarity NPD7874 Approved
0.6946 Remote Similarity NPD2354 Approved
0.6944 Remote Similarity NPD2163 Approved
0.6943 Remote Similarity NPD2797 Approved
0.6939 Remote Similarity NPD7701 Phase 2
0.6937 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6931 Remote Similarity NPD4363 Phase 3
0.6931 Remote Similarity NPD6535 Approved
0.6931 Remote Similarity NPD6534 Approved
0.6931 Remote Similarity NPD2899 Discontinued
0.6931 Remote Similarity NPD4360 Phase 2
0.6928 Remote Similarity NPD9268 Approved
0.6923 Remote Similarity NPD2983 Phase 2
0.6923 Remote Similarity NPD2982 Phase 2
0.6909 Remote Similarity NPD1471 Phase 3
0.6908 Remote Similarity NPD5536 Phase 2
0.6904 Remote Similarity NPD8151 Discontinued
0.6903 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6903 Remote Similarity NPD1610 Phase 2
0.689 Remote Similarity NPD4308 Phase 3
0.6888 Remote Similarity NPD7584 Approved
0.6879 Remote Similarity NPD3225 Approved
0.6875 Remote Similarity NPD7095 Approved
0.6863 Remote Similarity NPD7907 Approved
0.6859 Remote Similarity NPD1608 Approved
0.6859 Remote Similarity NPD2981 Phase 2
0.6855 Remote Similarity NPD2861 Phase 2
0.6848 Remote Similarity NPD7549 Discontinued
0.6834 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6834 Remote Similarity NPD7783 Phase 2
0.6834 Remote Similarity NPD7801 Approved
0.6832 Remote Similarity NPD411 Approved
0.6826 Remote Similarity NPD1652 Phase 2
0.6824 Remote Similarity NPD3146 Approved

  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