Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC53044

*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. 1588.55 nM PMID[462932]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 1524.05 nM PMID[462932]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 2773.32 nM PMID[462932]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 1940.89 nM PMID[462932]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 126.77 nM PMID[462932]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 3953.67 nM PMID[462932]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 1655.77 nM PMID[462932]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 1066.6 nM PMID[462932]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 3515.6 nM PMID[462932]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 3176.87 nM PMID[462932]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 410.2 nM PMID[462932]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 656.15 nM PMID[462932]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 3483.37 nM PMID[462932]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 1531.09 nM PMID[462932]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 1548.82 nM PMID[462932]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 3250.87 nM PMID[462932]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 4508.17 nM PMID[462932]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 1479.11 nM PMID[462932]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 1261.83 nM PMID[462932]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 1610.65 nM PMID[462932]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 2811.9 nM PMID[462932]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 2285.6 nM PMID[462932]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 2243.88 nM PMID[462932]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 2041.74 nM PMID[462932]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 1807.17 nM PMID[462932]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 1148.15 nM PMID[462932]
NPT168 Cell Line P388 Mus musculus GI50 n.a. 568.85 nM PMID[462932]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 2365.92 nM PMID[462932]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 2055.89 nM PMID[462932]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 1717.91 nM PMID[462932]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 1412.54 nM PMID[462932]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 1352.07 nM PMID[462932]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 1180.32 nM PMID[462932]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 4395.42 nM PMID[462932]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 1389.95 nM PMID[462932]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 2546.83 nM PMID[462932]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 1086.43 nM PMID[462932]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 4149.54 nM PMID[462932]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 1210.6 nM PMID[462932]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 770.9 nM PMID[462932]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 1770.11 nM PMID[462932]
NPT552 Cell Line P388/ADR Mus musculus GI50 n.a. 228.56 nM PMID[462932]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 1452.11 nM PMID[462932]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 1706.08 nM PMID[462932]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 1963.36 nM PMID[462932]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 405.51 nM PMID[462932]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 1264.74 nM PMID[462932]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 1774.19 nM PMID[462932]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 3990.25 nM PMID[462932]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 4634.47 nM PMID[462932]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 1958.84 nM PMID[462932]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 7095.78 nM PMID[462932]
NPT738 Cell Line SN12K1 Homo sapiens GI50 n.a. 1475.71 nM PMID[462932]

☑ 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 NPC53044 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
0.7576 Intermediate Similarity NPC192209
0.7448 Intermediate Similarity NPC130251
0.7407 Intermediate Similarity NPC161956
0.7407 Intermediate Similarity NPC112373
0.7407 Intermediate Similarity NPC258531
0.7397 Intermediate Similarity NPC301760
0.7353 Intermediate Similarity NPC257490
0.7333 Intermediate Similarity NPC291962
0.7333 Intermediate Similarity NPC177684
0.7313 Intermediate Similarity NPC313449
0.7279 Intermediate Similarity NPC471574
0.7273 Intermediate Similarity NPC296163
0.7273 Intermediate Similarity NPC187036
0.7206 Intermediate Similarity NPC226143
0.7179 Intermediate Similarity NPC104345
0.7133 Intermediate Similarity NPC136002
0.7113 Intermediate Similarity NPC150863
0.7089 Intermediate Similarity NPC27904
0.7067 Intermediate Similarity NPC469537
0.7055 Intermediate Similarity NPC300299
0.7007 Intermediate Similarity NPC264580
0.6978 Remote Similarity NPC103292
0.6968 Remote Similarity NPC243756
0.6968 Remote Similarity NPC154602
0.6944 Remote Similarity NPC9856
0.6944 Remote Similarity NPC314431
0.6944 Remote Similarity NPC472245
0.6944 Remote Similarity NPC280807
0.6929 Remote Similarity NPC39818
0.6923 Remote Similarity NPC478079
0.6923 Remote Similarity NPC476950
0.6923 Remote Similarity NPC122106
0.6923 Remote Similarity NPC285381
0.6912 Remote Similarity NPC288232
0.6906 Remote Similarity NPC279385
0.6906 Remote Similarity NPC179605
0.6879 Remote Similarity NPC281094
0.6822 Remote Similarity NPC291610
0.6818 Remote Similarity NPC469735
0.6815 Remote Similarity NPC117032
0.6779 Remote Similarity NPC325599
0.6774 Remote Similarity NPC469740
0.6757 Remote Similarity NPC184437
0.6738 Remote Similarity NPC475915
0.6728 Remote Similarity NPC469741
0.6713 Remote Similarity NPC192533
0.6711 Remote Similarity NPC186284
0.6711 Remote Similarity NPC22082
0.6689 Remote Similarity NPC83214
0.6688 Remote Similarity NPC20144
0.6687 Remote Similarity NPC478182
0.6667 Remote Similarity NPC470343
0.6667 Remote Similarity NPC316746
0.6667 Remote Similarity NPC472244
0.6667 Remote Similarity NPC478186
0.6646 Remote Similarity NPC66936
0.6645 Remote Similarity NPC207554
0.6623 Remote Similarity NPC478040
0.6603 Remote Similarity NPC469525
0.6601 Remote Similarity NPC2823
0.6584 Remote Similarity NPC469536
0.6584 Remote Similarity NPC172937
0.6584 Remote Similarity NPC94167
0.6573 Remote Similarity NPC268534
0.6568 Remote Similarity NPC471743
0.6566 Remote Similarity NPC63047
0.6566 Remote Similarity NPC475248
0.6562 Remote Similarity NPC200743
0.6558 Remote Similarity NPC238499
0.6556 Remote Similarity NPC471123
0.6536 Remote Similarity NPC315051
0.6527 Remote Similarity NPC65080
0.6524 Remote Similarity NPC194881
0.6524 Remote Similarity NPC476231
0.6519 Remote Similarity NPC477974
0.6519 Remote Similarity NPC302790
0.6503 Remote Similarity NPC293487
0.6497 Remote Similarity NPC478039
0.6494 Remote Similarity NPC471164
0.6485 Remote Similarity NPC21174
0.6485 Remote Similarity NPC271797
0.6474 Remote Similarity NPC314186
0.6471 Remote Similarity NPC469560
0.6471 Remote Similarity NPC153007
0.6463 Remote Similarity NPC469949
0.6463 Remote Similarity NPC68650
0.646 Remote Similarity NPC295021
0.6453 Remote Similarity NPC73994
0.6442 Remote Similarity NPC222029
0.6438 Remote Similarity NPC79698
0.6433 Remote Similarity NPC116519
0.6433 Remote Similarity NPC83774
0.6429 Remote Similarity NPC243162
0.6429 Remote Similarity NPC472243
0.6424 Remote Similarity NPC293458
0.6412 Remote Similarity NPC75496
0.6407 Remote Similarity NPC478183
0.6403 Remote Similarity NPC57051
0.64 Remote Similarity NPC207428
0.6395 Remote Similarity NPC252794
0.6395 Remote Similarity NPC119326
0.6387 Remote Similarity NPC104483
0.638 Remote Similarity NPC84317
0.6369 Remote Similarity NPC477977
0.6369 Remote Similarity NPC47190
0.6358 Remote Similarity NPC478076
0.6358 Remote Similarity NPC61011
0.6357 Remote Similarity NPC246904
0.6352 Remote Similarity NPC212799
0.6343 Remote Similarity NPC467063
0.6343 Remote Similarity NPC258480
0.6343 Remote Similarity NPC275467
0.6337 Remote Similarity NPC14325
0.6337 Remote Similarity NPC28848
0.6335 Remote Similarity NPC206592
0.6325 Remote Similarity NPC478185
0.6324 Remote Similarity NPC20322
0.6319 Remote Similarity NPC473297
0.6316 Remote Similarity NPC162417
0.6316 Remote Similarity NPC316104
0.6312 Remote Similarity NPC109787
0.631 Remote Similarity NPC300631
0.6309 Remote Similarity NPC209389
0.6306 Remote Similarity NPC277157
0.6303 Remote Similarity NPC475990
0.6303 Remote Similarity NPC154478
0.6296 Remote Similarity NPC474695
0.6294 Remote Similarity NPC220698
0.6291 Remote Similarity NPC476689
0.6291 Remote Similarity NPC476685
0.6291 Remote Similarity NPC476687
0.6289 Remote Similarity NPC470440
0.6287 Remote Similarity NPC469541
0.6287 Remote Similarity NPC478184
0.6286 Remote Similarity NPC314141
0.628 Remote Similarity NPC51054
0.6277 Remote Similarity NPC164802
0.6272 Remote Similarity NPC473484
0.6272 Remote Similarity NPC224970
0.6272 Remote Similarity NPC223595
0.6272 Remote Similarity NPC167724
0.6265 Remote Similarity NPC81229
0.6265 Remote Similarity NPC255229
0.6264 Remote Similarity NPC286994
0.6264 Remote Similarity NPC477042
0.6258 Remote Similarity NPC314102
0.6258 Remote Similarity NPC251722
0.625 Remote Similarity NPC254798
0.625 Remote Similarity NPC471130
0.625 Remote Similarity NPC71132
0.625 Remote Similarity NPC46895
0.625 Remote Similarity NPC21429
0.6242 Remote Similarity NPC472241
0.6242 Remote Similarity NPC477155
0.6242 Remote Similarity NPC123241
0.6235 Remote Similarity NPC91895
0.6235 Remote Similarity NPC33421
0.6235 Remote Similarity NPC32534
0.6228 Remote Similarity NPC88970
0.6225 Remote Similarity NPC231382
0.6225 Remote Similarity NPC126458
0.6221 Remote Similarity NPC469529
0.6216 Remote Similarity NPC474926
0.6215 Remote Similarity NPC307396
0.6215 Remote Similarity NPC476341
0.6213 Remote Similarity NPC214960
0.6213 Remote Similarity NPC279527
0.6211 Remote Similarity NPC242000
0.6209 Remote Similarity NPC313352
0.6207 Remote Similarity NPC12649
0.6205 Remote Similarity NPC36495
0.6205 Remote Similarity NPC193410
0.6199 Remote Similarity NPC6982
0.6199 Remote Similarity NPC318183
0.6199 Remote Similarity NPC355
0.619 Remote Similarity NPC265100
0.6188 Remote Similarity NPC272458
0.6188 Remote Similarity NPC467188
0.6184 Remote Similarity NPC473962
0.618 Remote Similarity NPC141612
0.618 Remote Similarity NPC17273
0.618 Remote Similarity NPC135601
0.618 Remote Similarity NPC66210
0.6176 Remote Similarity NPC167336
0.6176 Remote Similarity NPC70949
0.6174 Remote Similarity NPC250476
0.6173 Remote Similarity NPC144691
0.6173 Remote Similarity NPC37548
0.6168 Remote Similarity NPC248117
0.6168 Remote Similarity NPC225319
0.6167 Remote Similarity NPC324091
0.6167 Remote Similarity NPC472112
0.6164 Remote Similarity NPC470822
0.6164 Remote Similarity NPC311330
0.6163 Remote Similarity NPC477976
0.6154 Remote Similarity NPC470069
0.6154 Remote Similarity NPC52059
0.6149 Remote Similarity NPC474081
0.6149 Remote Similarity NPC234987
0.6148 Remote Similarity NPC202613

  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 NPC53044 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
0.7519 Intermediate Similarity NPD1668 Clinical (unspecified phase)
0.7344 Intermediate Similarity NPD6299 Approved
0.7344 Intermediate Similarity NPD6300 Approved
0.7315 Intermediate Similarity NPD5932 Phase 3
0.7315 Intermediate Similarity NPD5931 Phase 3
0.7315 Intermediate Similarity NPD5933 Phase 3
0.7313 Intermediate Similarity NPD7481 Approved
0.7313 Intermediate Similarity NPD7480 Approved
0.7214 Intermediate Similarity NPD2840 Approved
0.72 Intermediate Similarity NPD6017 Discontinued
0.7181 Intermediate Similarity NPD5526 Phase 2
0.7181 Intermediate Similarity NPD5527 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5181 Approved
0.7143 Intermediate Similarity NPD5179 Approved
0.7143 Intermediate Similarity NPD4985 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5180 Approved
0.7105 Intermediate Similarity NPD7441 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD7633 Discontinued
0.7099 Intermediate Similarity NPD4116 Approved
0.7034 Intermediate Similarity NPD2950 Approved
0.7034 Intermediate Similarity NPD2949 Approved
0.7015 Intermediate Similarity NPD2914 Approved
0.7015 Intermediate Similarity NPD2913 Approved
0.7 Intermediate Similarity NPD1064 Approved
0.7 Intermediate Similarity NPD1065 Approved
0.6963 Remote Similarity NPD5629 Discontinued
0.6954 Remote Similarity NPD6301 Phase 2
0.6954 Remote Similarity NPD7082 Approved
0.6953 Remote Similarity NPD708 Approved
0.6939 Remote Similarity NPD2470 Clinical (unspecified phase)
0.6937 Remote Similarity NPD7220 Approved
0.6928 Remote Similarity NPD4351 Clinical (unspecified phase)
0.6908 Remote Similarity NPD7259 Approved
0.6908 Remote Similarity NPD7487 Discontinued
0.6892 Remote Similarity NPD1998 Approved
0.6883 Remote Similarity NPD4402 Clinical (unspecified phase)
0.687 Remote Similarity NPD993 Approved
0.687 Remote Similarity NPD990 Approved
0.6863 Remote Similarity NPD7295 Approved
0.6861 Remote Similarity NPD6070 Approved
0.6861 Remote Similarity NPD6069 Approved
0.6846 Remote Similarity NPD6342 Discontinued
0.6839 Remote Similarity NPD4942 Approved
0.6838 Remote Similarity NPD5631 Phase 3
0.6835 Remote Similarity NPD1306 Clinical (unspecified phase)
0.6822 Remote Similarity NPD4735 Approved
0.6822 Remote Similarity NPD4734 Approved
0.6818 Remote Similarity NPD4114 Approved
0.6818 Remote Similarity NPD4115 Approved
0.6818 Remote Similarity NPD5253 Approved
0.6815 Remote Similarity NPD3248 Phase 1
0.6809 Remote Similarity NPD4775 Clinical (unspecified phase)
0.6806 Remote Similarity NPD2146 Clinical (unspecified phase)
0.6803 Remote Similarity NPD6740 Clinical (unspecified phase)
0.6792 Remote Similarity NPD7091 Discontinued
0.6779 Remote Similarity NPD1883 Approved
0.6774 Remote Similarity NPD7478 Approved
0.6772 Remote Similarity NPD7774 Clinical (unspecified phase)
0.6761 Remote Similarity NPD7461 Approved
0.6755 Remote Similarity NPD3276 Approved
0.675 Remote Similarity NPD7735 Clinical (unspecified phase)
0.6742 Remote Similarity NPD3546 Approved
0.6742 Remote Similarity NPD3545 Approved
0.6739 Remote Similarity NPD6660 Discontinued
0.6736 Remote Similarity NPD6900 Discontinued
0.6735 Remote Similarity NPD1919 Approved
0.6735 Remote Similarity NPD1920 Approved
0.6733 Remote Similarity NPD3864 Clinical (unspecified phase)
0.6732 Remote Similarity NPD4430 Phase 2
0.6711 Remote Similarity NPD4450 Approved
0.6711 Remote Similarity NPD4451 Approved
0.6707 Remote Similarity NPD7662 Clinical (unspecified phase)
0.6688 Remote Similarity NPD5918 Discontinued
0.6667 Remote Similarity NPD1619 Phase 3
0.6667 Remote Similarity NPD486 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1937 Approved
0.6646 Remote Similarity NPD7606 Phase 3
0.6645 Remote Similarity NPD1864 Clinical (unspecified phase)
0.6645 Remote Similarity NPD1870 Approved
0.6645 Remote Similarity NPD1866 Approved
0.6644 Remote Similarity NPD7200 Approved
0.6643 Remote Similarity NPD3622 Clinical (unspecified phase)
0.6643 Remote Similarity NPD3623 Clinical (unspecified phase)
0.6624 Remote Similarity NPD5423 Phase 2
0.6624 Remote Similarity NPD4939 Clinical (unspecified phase)
0.6623 Remote Similarity NPD4077 Clinical (unspecified phase)
0.6623 Remote Similarity NPD2129 Approved
0.6623 Remote Similarity NPD6358 Phase 2
0.662 Remote Similarity NPD678 Discontinued
0.6618 Remote Similarity NPD2038 Approved
0.6618 Remote Similarity NPD2039 Approved
0.6603 Remote Similarity NPD5839 Clinical (unspecified phase)
0.66 Remote Similarity NPD6318 Clinical (unspecified phase)
0.66 Remote Similarity NPD2791 Discontinued
0.6584 Remote Similarity NPD2527 Approved
0.6582 Remote Similarity NPD5748 Phase 2
0.6581 Remote Similarity NPD4043 Approved
0.6581 Remote Similarity NPD4046 Approved
0.6581 Remote Similarity NPD3481 Approved
0.6579 Remote Similarity NPD2733 Approved
0.6579 Remote Similarity NPD7254 Discontinued
0.6577 Remote Similarity NPD1527 Phase 2
0.6568 Remote Similarity NPD5104 Approved
0.6561 Remote Similarity NPD7794 Clinical (unspecified phase)
0.6558 Remote Similarity NPD6513 Approved
0.6558 Remote Similarity NPD6512 Approved
0.6554 Remote Similarity NPD2754 Discontinued
0.6554 Remote Similarity NPD5782 Phase 3
0.6552 Remote Similarity NPD1324 Clinical (unspecified phase)
0.6545 Remote Similarity NPD2915 Discontinued
0.6538 Remote Similarity NPD6622 Phase 1
0.6536 Remote Similarity NPD6606 Clinical (unspecified phase)
0.6536 Remote Similarity NPD2304 Approved
0.6525 Remote Similarity NPD5657 Phase 3
0.6524 Remote Similarity NPD5400 Approved
0.6519 Remote Similarity NPD1721 Clinical (unspecified phase)
0.6519 Remote Similarity NPD1342 Approved
0.6516 Remote Similarity NPD5020 Approved
0.651 Remote Similarity NPD6820 Approved
0.651 Remote Similarity NPD6822 Approved
0.6503 Remote Similarity NPD7599 Phase 2
0.65 Remote Similarity NPD6707 Clinical (unspecified phase)
0.65 Remote Similarity NPD2467 Approved
0.65 Remote Similarity NPD2464 Approved
0.65 Remote Similarity NPD2463 Approved
0.6496 Remote Similarity NPD2999 Approved
0.6496 Remote Similarity NPD3001 Approved
0.6494 Remote Similarity NPD2010 Phase 3
0.649 Remote Similarity NPD6821 Approved
0.6486 Remote Similarity NPD4019 Clinical (unspecified phase)
0.6486 Remote Similarity NPD2918 Clinical (unspecified phase)
0.6486 Remote Similarity NPD2919 Clinical (unspecified phase)
0.6481 Remote Similarity NPD6395 Phase 2
0.6481 Remote Similarity NPD6396 Clinical (unspecified phase)
0.6481 Remote Similarity NPD6855 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6655 Clinical (unspecified phase)
0.6471 Remote Similarity NPD3548 Approved
0.6467 Remote Similarity NPD3137 Clinical (unspecified phase)
0.6467 Remote Similarity NPD441 Approved
0.6463 Remote Similarity NPD5993 Phase 1
0.6463 Remote Similarity NPD6713 Approved
0.6463 Remote Similarity NPD6712 Approved
0.6456 Remote Similarity NPD7469 Discontinued
0.6456 Remote Similarity NPD7088 Discontinued
0.6452 Remote Similarity NPD6566 Discontinued
0.6452 Remote Similarity NPD6768 Approved
0.6452 Remote Similarity NPD3482 Approved
0.6447 Remote Similarity NPD6102 Clinical (unspecified phase)
0.6446 Remote Similarity NPD5744 Clinical (unspecified phase)
0.6443 Remote Similarity NPD4300 Clinical (unspecified phase)
0.6442 Remote Similarity NPD8630 Approved
0.6438 Remote Similarity NPD5136 Clinical (unspecified phase)
0.6438 Remote Similarity NPD8355 Approved
0.6438 Remote Similarity NPD8353 Approved
0.6433 Remote Similarity NPD7017 Clinical (unspecified phase)
0.642 Remote Similarity NPD4042 Phase 2
0.642 Remote Similarity NPD4045 Phase 2
0.6419 Remote Similarity NPD4549 Discontinued
0.6419 Remote Similarity NPD2118 Approved
0.6419 Remote Similarity NPD2036 Approved
0.6419 Remote Similarity NPD1781 Discontinued
0.6419 Remote Similarity NPD2119 Approved
0.641 Remote Similarity NPD2820 Phase 3
0.6407 Remote Similarity NPD4643 Clinical (unspecified phase)
0.6405 Remote Similarity NPD5318 Discontinued
0.6405 Remote Similarity NPD4410 Clinical (unspecified phase)
0.6405 Remote Similarity NPD4411 Phase 1
0.6397 Remote Similarity NPD2678 Approved
0.6397 Remote Similarity NPD2679 Approved
0.6395 Remote Similarity NPD3894 Discontinued
0.6392 Remote Similarity NPD1524 Phase 1
0.6391 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6389 Remote Similarity NPD1123 Approved
0.6389 Remote Similarity NPD1124 Approved
0.6387 Remote Similarity NPD3434 Clinical (unspecified phase)
0.6382 Remote Similarity NPD3385 Approved
0.638 Remote Similarity NPD2351 Discontinued
0.6377 Remote Similarity NPD3865 Approved
0.6376 Remote Similarity NPD5131 Approved
0.6376 Remote Similarity NPD6359 Clinical (unspecified phase)
0.6374 Remote Similarity NPD4385 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7600 Phase 2
0.6364 Remote Similarity NPD4940 Approved
0.6364 Remote Similarity NPD2212 Approved
0.6364 Remote Similarity NPD2210 Approved
0.6358 Remote Similarity NPD1541 Approved
0.6358 Remote Similarity NPD1874 Clinical (unspecified phase)
0.6358 Remote Similarity NPD8354 Approved
0.6352 Remote Similarity NPD1886 Approved
0.635 Remote Similarity NPD4063 Clinical (unspecified phase)
0.6346 Remote Similarity NPD2365 Approved
0.6343 Remote Similarity NPD1728 Clinical (unspecified phase)
0.6341 Remote Similarity NPD8060 Phase 1
0.6329 Remote Similarity NPD1918 Clinical (unspecified phase)
0.6327 Remote Similarity NPD5577 Clinical (unspecified phase)
0.6327 Remote Similarity NPD6320 Approved
0.6327 Remote Similarity NPD5578 Approved
0.6327 Remote Similarity NPD8128 Discontinued
0.6324 Remote Similarity NPD1054 Approved
0.6319 Remote Similarity NPD7072 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