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: NPC146530

*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
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 89536.48 nM PMID[489231]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 18071.74 nM PMID[489231]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 100000.0 nM PMID[489231]
NPT1177 Organism Mycobacterium phlei Mycobacterium phlei MIC = 80.0 ug.mL-1 PMID[489232]
NPT35 Others n.a. log K = 0.28 n.a. PMID[489232]
NPT35 Others n.a. LogP = 1.94 n.a. PMID[489232]

☑ 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 NPC146530 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
0.8991 High Similarity NPC303370
0.8829 High Similarity NPC323948
0.8796 High Similarity NPC166837
0.8692 High Similarity NPC309982
0.8673 High Similarity NPC256369
0.8596 High Similarity NPC41801
0.8522 High Similarity NPC83279
0.8462 Intermediate Similarity NPC100870
0.8407 Intermediate Similarity NPC258992
0.84 Intermediate Similarity NPC8002
0.84 Intermediate Similarity NPC177844
0.84 Intermediate Similarity NPC259134
0.84 Intermediate Similarity NPC99886
0.8317 Intermediate Similarity NPC71853
0.8302 Intermediate Similarity NPC51633
0.8241 Intermediate Similarity NPC42383
0.8235 Intermediate Similarity NPC321956
0.8224 Intermediate Similarity NPC192596
0.8224 Intermediate Similarity NPC305205
0.819 Intermediate Similarity NPC43275
0.8148 Intermediate Similarity NPC108875
0.8148 Intermediate Similarity NPC38079
0.812 Intermediate Similarity NPC263835
0.8077 Intermediate Similarity NPC471581
0.8073 Intermediate Similarity NPC470393
0.8019 Intermediate Similarity NPC175298
0.8018 Intermediate Similarity NPC97811
0.8 Intermediate Similarity NPC37302
0.7982 Intermediate Similarity NPC2518
0.7982 Intermediate Similarity NPC474603
0.7982 Intermediate Similarity NPC12987
0.7946 Intermediate Similarity NPC316052
0.7934 Intermediate Similarity NPC62101
0.7934 Intermediate Similarity NPC95733
0.7928 Intermediate Similarity NPC227894
0.7928 Intermediate Similarity NPC251306
0.7909 Intermediate Similarity NPC8302
0.789 Intermediate Similarity NPC178902
0.787 Intermediate Similarity NPC13755
0.7869 Intermediate Similarity NPC29477
0.7851 Intermediate Similarity NPC211218
0.7838 Intermediate Similarity NPC113457
0.7815 Intermediate Similarity NPC471308
0.7815 Intermediate Similarity NPC321133
0.7815 Intermediate Similarity NPC53596
0.7815 Intermediate Similarity NPC289330
0.7815 Intermediate Similarity NPC160120
0.7815 Intermediate Similarity NPC17388
0.7798 Intermediate Similarity NPC12714
0.7798 Intermediate Similarity NPC300166
0.7798 Intermediate Similarity NPC310905
0.7788 Intermediate Similarity NPC474272
0.7787 Intermediate Similarity NPC300955
0.7778 Intermediate Similarity NPC274732
0.7778 Intermediate Similarity NPC471953
0.7778 Intermediate Similarity NPC471576
0.7768 Intermediate Similarity NPC186469
0.7727 Intermediate Similarity NPC298224
0.7727 Intermediate Similarity NPC179686
0.7724 Intermediate Similarity NPC170583
0.7724 Intermediate Similarity NPC182147
0.7724 Intermediate Similarity NPC246133
0.7724 Intermediate Similarity NPC207541
0.7724 Intermediate Similarity NPC152186
0.7724 Intermediate Similarity NPC71105
0.7719 Intermediate Similarity NPC137685
0.7719 Intermediate Similarity NPC46844
0.7706 Intermediate Similarity NPC107101
0.7699 Intermediate Similarity NPC201959
0.7699 Intermediate Similarity NPC75440
0.7679 Intermediate Similarity NPC231705
0.7672 Intermediate Similarity NPC26524
0.7661 Intermediate Similarity NPC251466
0.7661 Intermediate Similarity NPC156944
0.7661 Intermediate Similarity NPC301713
0.7658 Intermediate Similarity NPC292792
0.7658 Intermediate Similarity NPC283546
0.7658 Intermediate Similarity NPC38209
0.7658 Intermediate Similarity NPC109637
0.7656 Intermediate Similarity NPC303993
0.7652 Intermediate Similarity NPC78918
0.7652 Intermediate Similarity NPC139617
0.7652 Intermediate Similarity NPC55300
0.7636 Intermediate Similarity NPC307425
0.7632 Intermediate Similarity NPC36108
0.7632 Intermediate Similarity NPC7097
0.7632 Intermediate Similarity NPC234639
0.7632 Intermediate Similarity NPC246358
0.7632 Intermediate Similarity NPC233731
0.7623 Intermediate Similarity NPC471314
0.7623 Intermediate Similarity NPC471315
0.7611 Intermediate Similarity NPC142297
0.7611 Intermediate Similarity NPC194034
0.76 Intermediate Similarity NPC153990
0.76 Intermediate Similarity NPC41331
0.76 Intermediate Similarity NPC99798
0.76 Intermediate Similarity NPC191302
0.76 Intermediate Similarity NPC251571
0.76 Intermediate Similarity NPC186898
0.76 Intermediate Similarity NPC157740
0.76 Intermediate Similarity NPC291449
0.7596 Intermediate Similarity NPC104216
0.7589 Intermediate Similarity NPC288760
0.7589 Intermediate Similarity NPC473855
0.7589 Intermediate Similarity NPC227255
0.7589 Intermediate Similarity NPC238115
0.7589 Intermediate Similarity NPC128730
0.7586 Intermediate Similarity NPC165646
0.7586 Intermediate Similarity NPC115379
0.7581 Intermediate Similarity NPC320242
0.7563 Intermediate Similarity NPC120075
0.7545 Intermediate Similarity NPC155847
0.7545 Intermediate Similarity NPC289381
0.7544 Intermediate Similarity NPC241549
0.754 Intermediate Similarity NPC147247
0.754 Intermediate Similarity NPC246974
0.754 Intermediate Similarity NPC155838
0.7523 Intermediate Similarity NPC470161
0.7522 Intermediate Similarity NPC326447
0.7522 Intermediate Similarity NPC176971
0.7522 Intermediate Similarity NPC1065
0.75 Intermediate Similarity NPC156840
0.75 Intermediate Similarity NPC257124
0.75 Intermediate Similarity NPC241224
0.75 Intermediate Similarity NPC8547
0.75 Intermediate Similarity NPC21890
0.75 Intermediate Similarity NPC296920
0.75 Intermediate Similarity NPC90520
0.75 Intermediate Similarity NPC173746
0.7481 Intermediate Similarity NPC213471
0.748 Intermediate Similarity NPC35961
0.748 Intermediate Similarity NPC52029
0.748 Intermediate Similarity NPC195749
0.7478 Intermediate Similarity NPC258056
0.7477 Intermediate Similarity NPC325292
0.7477 Intermediate Similarity NPC138117
0.7477 Intermediate Similarity NPC84325
0.7476 Intermediate Similarity NPC248817
0.7459 Intermediate Similarity NPC183262
0.7458 Intermediate Similarity NPC235250
0.7458 Intermediate Similarity NPC161696
0.7456 Intermediate Similarity NPC157473
0.7456 Intermediate Similarity NPC233320
0.7456 Intermediate Similarity NPC258171
0.7456 Intermediate Similarity NPC151530
0.7455 Intermediate Similarity NPC171843
0.7453 Intermediate Similarity NPC300017
0.7444 Intermediate Similarity NPC195814
0.7436 Intermediate Similarity NPC280606
0.7436 Intermediate Similarity NPC199462
0.7434 Intermediate Similarity NPC473393
0.7422 Intermediate Similarity NPC114102
0.7422 Intermediate Similarity NPC308885
0.7422 Intermediate Similarity NPC255550
0.7419 Intermediate Similarity NPC140359
0.7419 Intermediate Similarity NPC13020
0.7414 Intermediate Similarity NPC474149
0.7404 Intermediate Similarity NPC197783
0.7402 Intermediate Similarity NPC469977
0.74 Intermediate Similarity NPC124576
0.7391 Intermediate Similarity NPC153690
0.7391 Intermediate Similarity NPC291837
0.7391 Intermediate Similarity NPC24101
0.7391 Intermediate Similarity NPC96224
0.7387 Intermediate Similarity NPC253746
0.7381 Intermediate Similarity NPC218323
0.7379 Intermediate Similarity NPC23837
0.7379 Intermediate Similarity NPC265146
0.7379 Intermediate Similarity NPC124436
0.7373 Intermediate Similarity NPC35344
0.7373 Intermediate Similarity NPC301735
0.7373 Intermediate Similarity NPC141003
0.7373 Intermediate Similarity NPC109241
0.7368 Intermediate Similarity NPC41594
0.7368 Intermediate Similarity NPC212850
0.7368 Intermediate Similarity NPC164576
0.7368 Intermediate Similarity NPC189724
0.7368 Intermediate Similarity NPC83289
0.7364 Intermediate Similarity NPC214869
0.7364 Intermediate Similarity NPC130595
0.7364 Intermediate Similarity NPC107619
0.7364 Intermediate Similarity NPC97870
0.7364 Intermediate Similarity NPC95755
0.7364 Intermediate Similarity NPC470392
0.7364 Intermediate Similarity NPC93882
0.7364 Intermediate Similarity NPC247018
0.7364 Intermediate Similarity NPC307123
0.7364 Intermediate Similarity NPC313918
0.7355 Intermediate Similarity NPC5932
0.735 Intermediate Similarity NPC266932
0.7344 Intermediate Similarity NPC470706
0.7339 Intermediate Similarity NPC313650
0.7339 Intermediate Similarity NPC298486
0.7333 Intermediate Similarity NPC184169
0.7333 Intermediate Similarity NPC23167
0.7333 Intermediate Similarity NPC221049
0.7328 Intermediate Similarity NPC127326
0.7328 Intermediate Similarity NPC82016
0.7317 Intermediate Similarity NPC318357
0.7311 Intermediate Similarity NPC228287

  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 NPC146530 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
0.8053 Intermediate Similarity NPD821 Approved
0.8 Intermediate Similarity NPD3685 Discontinued
0.7886 Intermediate Similarity NPD4993 Discontinued
0.7857 Intermediate Similarity NPD2684 Approved
0.7851 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7851 Intermediate Similarity NPD1669 Approved
0.7815 Intermediate Similarity NPD2668 Approved
0.7815 Intermediate Similarity NPD2667 Approved
0.7692 Intermediate Similarity NPD709 Approved
0.7627 Intermediate Similarity NPD3596 Phase 2
0.7611 Intermediate Similarity NPD290 Approved
0.7586 Intermediate Similarity NPD7843 Approved
0.7581 Intermediate Similarity NPD1820 Approved
0.7581 Intermediate Similarity NPD1819 Approved
0.7581 Intermediate Similarity NPD1818 Approved
0.7581 Intermediate Similarity NPD1817 Approved
0.7561 Intermediate Similarity NPD6583 Phase 3
0.7561 Intermediate Similarity NPD6582 Phase 2
0.7541 Intermediate Similarity NPD776 Approved
0.7522 Intermediate Similarity NPD3134 Approved
0.75 Intermediate Similarity NPD6580 Approved
0.75 Intermediate Similarity NPD228 Approved
0.75 Intermediate Similarity NPD6581 Approved
0.7458 Intermediate Similarity NPD595 Approved
0.7458 Intermediate Similarity NPD593 Approved
0.7456 Intermediate Similarity NPD1358 Approved
0.7438 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7422 Intermediate Similarity NPD3144 Approved
0.7422 Intermediate Similarity NPD3145 Approved
0.7395 Intermediate Similarity NPD7157 Approved
0.7395 Intermediate Similarity NPD2557 Approved
0.7381 Intermediate Similarity NPD6584 Phase 3
0.7379 Intermediate Similarity NPD111 Approved
0.7368 Intermediate Similarity NPD968 Approved
0.7364 Intermediate Similarity NPD1423 Approved
0.7364 Intermediate Similarity NPD2674 Phase 3
0.736 Intermediate Similarity NPD2922 Phase 1
0.7344 Intermediate Similarity NPD3164 Approved
0.7344 Intermediate Similarity NPD3165 Approved
0.7344 Intermediate Similarity NPD3166 Approved
0.7344 Intermediate Similarity NPD3167 Approved
0.7344 Intermediate Similarity NPD3179 Approved
0.7344 Intermediate Similarity NPD3180 Approved
0.7339 Intermediate Similarity NPD2232 Approved
0.7339 Intermediate Similarity NPD2233 Approved
0.7339 Intermediate Similarity NPD2230 Approved
0.7328 Intermediate Similarity NPD5451 Approved
0.7323 Intermediate Similarity NPD1712 Approved
0.7317 Intermediate Similarity NPD3847 Discontinued
0.7302 Intermediate Similarity NPD1794 Approved
0.7302 Intermediate Similarity NPD1232 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD9365 Approved
0.7287 Intermediate Similarity NPD1039 Discontinued
0.7264 Intermediate Similarity NPD9295 Approved
0.7236 Intermediate Similarity NPD2423 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD840 Approved
0.7231 Intermediate Similarity NPD839 Approved
0.7227 Intermediate Similarity NPD594 Approved
0.7227 Intermediate Similarity NPD592 Approved
0.7222 Intermediate Similarity NPD7258 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD196 Phase 1
0.7213 Intermediate Similarity NPD1182 Approved
0.7209 Intermediate Similarity NPD1024 Discontinued
0.7209 Intermediate Similarity NPD5163 Phase 2
0.7209 Intermediate Similarity NPD6179 Discontinued
0.72 Intermediate Similarity NPD2235 Phase 2
0.72 Intermediate Similarity NPD2231 Phase 2
0.7197 Intermediate Similarity NPD1772 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD2157 Approved
0.7193 Intermediate Similarity NPD9608 Approved
0.7193 Intermediate Similarity NPD9610 Approved
0.7179 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD1770 Clinical (unspecified phase)
0.7164 Intermediate Similarity NPD3175 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD2595 Approved
0.7154 Intermediate Similarity NPD3444 Approved
0.7154 Intermediate Similarity NPD3445 Approved
0.7154 Intermediate Similarity NPD1048 Approved
0.7154 Intermediate Similarity NPD2594 Approved
0.7154 Intermediate Similarity NPD6382 Discontinued
0.7154 Intermediate Similarity NPD1357 Approved
0.7154 Intermediate Similarity NPD3443 Approved
0.7154 Intermediate Similarity NPD3049 Approved
0.7143 Intermediate Similarity NPD6540 Phase 3
0.7143 Intermediate Similarity NPD2429 Approved
0.7143 Intermediate Similarity NPD6542 Approved
0.7143 Intermediate Similarity NPD6543 Approved
0.7143 Intermediate Similarity NPD2428 Approved
0.7143 Intermediate Similarity NPD6539 Approved
0.7132 Intermediate Similarity NPD682 Discontinued
0.7109 Intermediate Similarity NPD3690 Phase 2
0.7109 Intermediate Similarity NPD3691 Phase 2
0.7099 Intermediate Similarity NPD3058 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD5745 Approved
0.7099 Intermediate Similarity NPD7477 Discontinued
0.7097 Intermediate Similarity NPD2554 Approved
0.7097 Intermediate Similarity NPD2556 Approved
0.7091 Intermediate Similarity NPD2933 Approved
0.7091 Intermediate Similarity NPD2934 Approved
0.709 Intermediate Similarity NPD4108 Discontinued
0.7087 Intermediate Similarity NPD6541 Approved
0.7087 Intermediate Similarity NPD6538 Approved
0.7083 Intermediate Similarity NPD1241 Discontinued
0.7083 Intermediate Similarity NPD5283 Phase 1
0.708 Intermediate Similarity NPD5481 Discontinued
0.7073 Intermediate Similarity NPD2486 Discontinued
0.7068 Intermediate Similarity NPD3054 Approved
0.7068 Intermediate Similarity NPD3052 Approved
0.7054 Intermediate Similarity NPD455 Discontinued
0.7054 Intermediate Similarity NPD2407 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD2238 Phase 2
0.7037 Intermediate Similarity NPD2161 Phase 2
0.7027 Intermediate Similarity NPD2859 Approved
0.7027 Intermediate Similarity NPD2860 Approved
0.7023 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD5374 Approved
0.7009 Intermediate Similarity NPD5373 Approved
0.7 Intermediate Similarity NPD5535 Approved
0.7 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD600 Approved
0.7 Intermediate Similarity NPD596 Approved
0.6992 Remote Similarity NPD317 Approved
0.6992 Remote Similarity NPD254 Approved
0.6992 Remote Similarity NPD318 Approved
0.6992 Remote Similarity NPD856 Approved
0.6992 Remote Similarity NPD16 Approved
0.6985 Remote Similarity NPD1375 Discontinued
0.6977 Remote Similarity NPD7018 Phase 2
0.6977 Remote Similarity NPD558 Phase 2
0.697 Remote Similarity NPD7265 Discontinued
0.697 Remote Similarity NPD3163 Approved
0.697 Remote Similarity NPD3162 Approved
0.6963 Remote Similarity NPD3152 Clinical (unspecified phase)
0.696 Remote Similarity NPD6516 Phase 2
0.696 Remote Similarity NPD4626 Approved
0.696 Remote Similarity NPD5846 Approved
0.6947 Remote Similarity NPD5746 Approved
0.6942 Remote Similarity NPD2229 Approved
0.6942 Remote Similarity NPD2234 Approved
0.6942 Remote Similarity NPD2228 Approved
0.694 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6937 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6937 Remote Similarity NPD9296 Approved
0.6935 Remote Similarity NPD1548 Phase 1
0.6934 Remote Similarity NPD7153 Discontinued
0.6929 Remote Similarity NPD1840 Phase 2
0.6923 Remote Similarity NPD2040 Clinical (unspecified phase)
0.6923 Remote Similarity NPD1444 Approved
0.6923 Remote Similarity NPD1445 Approved
0.6917 Remote Similarity NPD3597 Clinical (unspecified phase)
0.6912 Remote Similarity NPD2239 Approved
0.6912 Remote Similarity NPD2240 Approved
0.6905 Remote Similarity NPD3294 Phase 2
0.6899 Remote Similarity NPD4098 Discontinued
0.6894 Remote Similarity NPD7294 Phase 1
0.6894 Remote Similarity NPD3374 Clinical (unspecified phase)
0.6894 Remote Similarity NPD5718 Phase 2
0.6891 Remote Similarity NPD556 Approved
0.6884 Remote Similarity NPD6364 Approved
0.6884 Remote Similarity NPD5289 Phase 2
0.6884 Remote Similarity NPD44 Approved
0.6875 Remote Similarity NPD1420 Approved
0.6875 Remote Similarity NPD1421 Approved
0.6875 Remote Similarity NPD4129 Approved
0.687 Remote Similarity NPD2614 Approved
0.687 Remote Similarity NPD291 Approved
0.686 Remote Similarity NPD1138 Approved
0.6857 Remote Similarity NPD5756 Phase 2
0.6855 Remote Similarity NPD5536 Phase 2
0.6846 Remote Similarity NPD7905 Discontinued
0.6842 Remote Similarity NPD3020 Approved
0.6842 Remote Similarity NPD554 Clinical (unspecified phase)
0.6842 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6838 Remote Similarity NPD9697 Approved
0.6838 Remote Similarity NPD3693 Clinical (unspecified phase)
0.6835 Remote Similarity NPD6331 Phase 2
0.6833 Remote Similarity NPD2673 Approved
0.6833 Remote Similarity NPD2671 Approved
0.6829 Remote Similarity NPD6387 Discontinued
0.6829 Remote Similarity NPD6671 Approved
0.6825 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6818 Remote Similarity NPD2669 Clinical (unspecified phase)
0.6812 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6812 Remote Similarity NPD1044 Clinical (unspecified phase)
0.68 Remote Similarity NPD1894 Discontinued
0.6791 Remote Similarity NPD3142 Approved
0.6791 Remote Similarity NPD3140 Approved
0.6788 Remote Similarity NPD4477 Approved
0.6788 Remote Similarity NPD4476 Approved
0.6788 Remote Similarity NPD1725 Approved
0.6788 Remote Similarity NPD3156 Discontinued
0.6777 Remote Similarity NPD1137 Approved
0.6777 Remote Similarity NPD1139 Approved
0.6772 Remote Similarity NPD3421 Phase 3
0.6769 Remote Similarity NPD3567 Approved
0.6769 Remote Similarity NPD3568 Approved
0.6767 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6763 Remote Similarity NPD4236 Phase 3
0.6763 Remote Similarity NPD4237 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