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: NPC315499

*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. 0.6855 nM PMID[496792]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 236.59 nM PMID[496792]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 2.979 nM PMID[496792]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 0.9268 nM PMID[496792]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 8.337 nM PMID[496792]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 7.834 nM PMID[496792]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 3.055 nM PMID[496792]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 3.664 nM PMID[496792]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 283.79 nM PMID[496792]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 12.56 nM PMID[496792]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 2.089 nM PMID[496792]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 2.799 nM PMID[496792]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 3.09 nM PMID[496792]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 16.44 nM PMID[496792]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 19.68 nM PMID[496792]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 2.223 nM PMID[496792]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 0.1914 nM PMID[496792]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 0.317 nM PMID[496792]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 230.14 nM PMID[496792]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 4.571 nM PMID[496792]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 486.41 nM PMID[496792]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 1.422 nM PMID[496792]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 26.55 nM PMID[496792]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 9.141 nM PMID[496792]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 1.047 nM PMID[496792]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 4.797 nM PMID[496792]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 20.51 nM PMID[496792]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 2.999 nM PMID[496792]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 1.6 nM PMID[496792]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 5.61 nM PMID[496792]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 26.98 nM PMID[496792]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 1.714 nM PMID[496792]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 0.8954 nM PMID[496792]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 1039.92 nM PMID[496792]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 0.2317 nM PMID[496792]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 3.342 nM PMID[496792]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 114.29 nM PMID[496792]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 3.565 nM PMID[496792]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 0.207 nM PMID[496792]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 14.93 nM PMID[496792]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 2.594 nM PMID[496792]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 866.96 nM PMID[496792]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 57.68 nM PMID[496792]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 8.337 nM PMID[496792]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 2.5 nM PMID[496792]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 163.68 nM PMID[496792]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 356.45 nM PMID[496792]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 2.168 nM PMID[496792]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 0.1754 nM PMID[496792]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 1.866 nM PMID[496792]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 182.39 nM PMID[496792]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 0.975 nM PMID[496792]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 16.87 nM PMID[496792]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 1.194 nM PMID[496792]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 1.146 nM PMID[496792]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 293.76 nM PMID[496792]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 0.3811 nM PMID[496792]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 4.036 nM PMID[496792]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 3.516 nM PMID[496792]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 1.03 nM PMID[496792]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 5.07 nM PMID[496792]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 0.2118 nM PMID[496792]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 1.986 nM PMID[496792]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 1.845 nM PMID[496792]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 1.683 nM PMID[496792]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 187.93 nM PMID[496792]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 14.19 nM PMID[496792]
NPT137 Cell Line L1210 Mus musculus IC50 = 0.02 nM PMID[496793]

☑ 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 NPC315499 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
0.7869 Intermediate Similarity NPC207620
0.7842 Intermediate Similarity NPC169716
0.7444 Intermediate Similarity NPC15801
0.7378 Intermediate Similarity NPC194740
0.7357 Intermediate Similarity NPC53534
0.7353 Intermediate Similarity NPC101350
0.7326 Intermediate Similarity NPC41501
0.7324 Intermediate Similarity NPC152620
0.7324 Intermediate Similarity NPC132385
0.7316 Intermediate Similarity NPC235685
0.7282 Intermediate Similarity NPC117980
0.7273 Intermediate Similarity NPC315467
0.727 Intermediate Similarity NPC258048
0.7266 Intermediate Similarity NPC91868
0.7266 Intermediate Similarity NPC63971
0.7247 Intermediate Similarity NPC478009
0.7243 Intermediate Similarity NPC325976
0.7183 Intermediate Similarity NPC478006
0.7179 Intermediate Similarity NPC473184
0.7163 Intermediate Similarity NPC314882
0.7143 Intermediate Similarity NPC473182
0.7128 Intermediate Similarity NPC478010
0.7127 Intermediate Similarity NPC473183
0.7117 Intermediate Similarity NPC26543
0.7098 Intermediate Similarity NPC89549
0.7097 Intermediate Similarity NPC208522
0.7096 Intermediate Similarity NPC326363
0.7088 Intermediate Similarity NPC63109
0.7077 Intermediate Similarity NPC303374
0.7068 Intermediate Similarity NPC9482
0.7065 Intermediate Similarity NPC478011
0.7065 Intermediate Similarity NPC184680
0.7044 Intermediate Similarity NPC102593
0.7044 Intermediate Similarity NPC196718
0.7041 Intermediate Similarity NPC303658
0.7041 Intermediate Similarity NPC314176
0.704 Intermediate Similarity NPC470785
0.7032 Intermediate Similarity NPC473188
0.703 Intermediate Similarity NPC36405
0.7028 Intermediate Similarity NPC475746
0.7021 Intermediate Similarity NPC270515
0.7018 Intermediate Similarity NPC323752
0.7018 Intermediate Similarity NPC172222
0.7007 Intermediate Similarity NPC260434
0.7 Intermediate Similarity NPC314056
0.6985 Remote Similarity NPC24370
0.6985 Remote Similarity NPC319232
0.6984 Remote Similarity NPC116701
0.6978 Remote Similarity NPC264285
0.6978 Remote Similarity NPC470784
0.6975 Remote Similarity NPC78609
0.6974 Remote Similarity NPC122436
0.6949 Remote Similarity NPC478012
0.6949 Remote Similarity NPC179287
0.6944 Remote Similarity NPC74619
0.6934 Remote Similarity NPC274640
0.6934 Remote Similarity NPC471762
0.6931 Remote Similarity NPC39370
0.6929 Remote Similarity NPC475844
0.6929 Remote Similarity NPC148889
0.6928 Remote Similarity NPC478013
0.6923 Remote Similarity NPC244543
0.692 Remote Similarity NPC473186
0.6917 Remote Similarity NPC316981
0.6891 Remote Similarity NPC266931
0.689 Remote Similarity NPC178858
0.688 Remote Similarity NPC82370
0.6879 Remote Similarity NPC316224
0.6877 Remote Similarity NPC305984
0.6877 Remote Similarity NPC165964
0.6875 Remote Similarity NPC16352
0.6871 Remote Similarity NPC253675
0.6867 Remote Similarity NPC314222
0.6867 Remote Similarity NPC196449
0.6866 Remote Similarity NPC471891
0.6863 Remote Similarity NPC323969
0.6859 Remote Similarity NPC207686
0.6859 Remote Similarity NPC49547
0.6855 Remote Similarity NPC160898
0.6853 Remote Similarity NPC181081
0.685 Remote Similarity NPC51388
0.6846 Remote Similarity NPC295228
0.6844 Remote Similarity NPC473312
0.6836 Remote Similarity NPC473185
0.6813 Remote Similarity NPC144452
0.6812 Remote Similarity NPC66777
0.6811 Remote Similarity NPC260909
0.681 Remote Similarity NPC208898
0.6809 Remote Similarity NPC217554
0.6801 Remote Similarity NPC276657
0.6801 Remote Similarity NPC225279
0.68 Remote Similarity NPC45048
0.68 Remote Similarity NPC470018
0.6796 Remote Similarity NPC284141
0.6794 Remote Similarity NPC133609
0.6788 Remote Similarity NPC229893
0.6781 Remote Similarity NPC282346
0.6779 Remote Similarity NPC77101
0.6775 Remote Similarity NPC257851
0.6771 Remote Similarity NPC153400
0.6771 Remote Similarity NPC189079
0.6767 Remote Similarity NPC279589
0.6766 Remote Similarity NPC236668
0.6765 Remote Similarity NPC208084
0.6764 Remote Similarity NPC125597
0.6762 Remote Similarity NPC285343
0.6762 Remote Similarity NPC28945
0.6758 Remote Similarity NPC209981
0.6753 Remote Similarity NPC472285
0.675 Remote Similarity NPC182222
0.6748 Remote Similarity NPC161801
0.6741 Remote Similarity NPC146976
0.6739 Remote Similarity NPC202503
0.6738 Remote Similarity NPC131486
0.6738 Remote Similarity NPC101543
0.6738 Remote Similarity NPC469554
0.6738 Remote Similarity NPC11408
0.6738 Remote Similarity NPC82472
0.6736 Remote Similarity NPC14812
0.6733 Remote Similarity NPC237901
0.6733 Remote Similarity NPC195788
0.6728 Remote Similarity NPC173080
0.6726 Remote Similarity NPC272549
0.672 Remote Similarity NPC179896
0.6716 Remote Similarity NPC322064
0.6715 Remote Similarity NPC157931
0.6715 Remote Similarity NPC473317
0.6715 Remote Similarity NPC74575
0.6715 Remote Similarity NPC60621
0.6714 Remote Similarity NPC477861
0.6714 Remote Similarity NPC70155
0.6714 Remote Similarity NPC220852
0.6712 Remote Similarity NPC315634
0.6712 Remote Similarity NPC88923
0.6712 Remote Similarity NPC100734
0.6703 Remote Similarity NPC267853
0.6703 Remote Similarity NPC269270
0.6703 Remote Similarity NPC473179
0.6703 Remote Similarity NPC474688
0.6703 Remote Similarity NPC474701
0.6702 Remote Similarity NPC472061
0.6701 Remote Similarity NPC51854
0.6691 Remote Similarity NPC293151
0.669 Remote Similarity NPC316411
0.6689 Remote Similarity NPC477633
0.6679 Remote Similarity NPC244897
0.6679 Remote Similarity NPC14686
0.6679 Remote Similarity NPC475774
0.6678 Remote Similarity NPC478029
0.6678 Remote Similarity NPC474183
0.6667 Remote Similarity NPC477549
0.6667 Remote Similarity NPC184408
0.6667 Remote Similarity NPC9729
0.6656 Remote Similarity NPC470900
0.6655 Remote Similarity NPC284685
0.6655 Remote Similarity NPC469734
0.6655 Remote Similarity NPC141053
0.6644 Remote Similarity NPC472067
0.6644 Remote Similarity NPC472066
0.6644 Remote Similarity NPC472031
0.6643 Remote Similarity NPC15406
0.6643 Remote Similarity NPC240384
0.6642 Remote Similarity NPC288987
0.6642 Remote Similarity NPC213530
0.6642 Remote Similarity NPC193267
0.6632 Remote Similarity NPC210296
0.663 Remote Similarity NPC280272
0.663 Remote Similarity NPC27041
0.663 Remote Similarity NPC220851
0.6622 Remote Similarity NPC101312
0.6622 Remote Similarity NPC473639
0.6621 Remote Similarity NPC67401
0.662 Remote Similarity NPC41679
0.6619 Remote Similarity NPC89987
0.6619 Remote Similarity NPC132329
0.6618 Remote Similarity NPC478157
0.6617 Remote Similarity NPC325297
0.6617 Remote Similarity NPC162860
0.6608 Remote Similarity NPC473187
0.6608 Remote Similarity NPC478028
0.6604 Remote Similarity NPC54420
0.6599 Remote Similarity NPC129897
0.6593 Remote Similarity NPC470799
0.6593 Remote Similarity NPC8022
0.6593 Remote Similarity NPC170114
0.6586 Remote Similarity NPC477635
0.6586 Remote Similarity NPC477630
0.6585 Remote Similarity NPC6786
0.6585 Remote Similarity NPC142385
0.6585 Remote Similarity NPC184225
0.6584 Remote Similarity NPC475253
0.6584 Remote Similarity NPC476451
0.6584 Remote Similarity NPC315062
0.6581 Remote Similarity NPC162530
0.6576 Remote Similarity NPC191489
0.6575 Remote Similarity NPC329982
0.6574 Remote Similarity NPC472068
0.6571 Remote Similarity NPC314954
0.6571 Remote Similarity NPC246381
0.657 Remote Similarity NPC210434

  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 NPC315499 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
0.8256 Intermediate Similarity NPD8349 Phase 1
0.8185 Intermediate Similarity NPD8279 Clinical (unspecified phase)
0.787 Intermediate Similarity NPD7393 Clinical (unspecified phase)
0.7808 Intermediate Similarity NPD7690 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD7603 Discontinued
0.7208 Intermediate Similarity NPD8091 Phase 3
0.7163 Intermediate Similarity NPD4926 Clinical (unspecified phase)
0.7096 Intermediate Similarity NPD8524 Approved
0.7059 Intermediate Similarity NPD8284 Discontinued
0.7041 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD6517 Phase 3
0.7021 Intermediate Similarity NPD4558 Phase 2
0.6975 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6957 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5482 Discontinued
0.692 Remote Similarity NPD4885 Approved
0.6893 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6887 Remote Similarity NPD8525 Approved
0.6882 Remote Similarity NPD4368 Phase 2
0.6882 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6881 Remote Similarity NPD7689 Approved
0.6871 Remote Similarity NPD2951 Discontinued
0.6864 Remote Similarity NPD5532 Phase 2
0.6862 Remote Similarity NPD6531 Approved
0.6862 Remote Similarity NPD6530 Approved
0.686 Remote Similarity NPD6773 Clinical (unspecified phase)
0.6856 Remote Similarity NPD7181 Phase 3
0.6837 Remote Similarity NPD7924 Phase 2
0.6837 Remote Similarity NPD7925 Phase 2
0.6833 Remote Similarity NPD8016 Phase 3
0.6833 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6811 Remote Similarity NPD8459 Approved
0.6811 Remote Similarity NPD8460 Approved
0.6809 Remote Similarity NPD6790 Phase 1
0.6796 Remote Similarity NPD6745 Discontinued
0.6792 Remote Similarity NPD6456 Discontinued
0.6787 Remote Similarity NPD5022 Discontinued
0.6771 Remote Similarity NPD7859 Phase 2
0.6757 Remote Similarity NPD8363 Approved
0.6757 Remote Similarity NPD8364 Approved
0.6752 Remote Similarity NPD6160 Clinical (unspecified phase)
0.674 Remote Similarity NPD6242 Discontinued
0.6733 Remote Similarity NPD8465 Approved
0.6733 Remote Similarity NPD8429 Approved
0.6733 Remote Similarity NPD8467 Approved
0.6733 Remote Similarity NPD8428 Approved
0.6733 Remote Similarity NPD8466 Approved
0.6733 Remote Similarity NPD8427 Approved
0.6728 Remote Similarity NPD4429 Discontinued
0.6727 Remote Similarity NPD5479 Discontinued
0.6725 Remote Similarity NPD6716 Phase 1
0.6712 Remote Similarity NPD7803 Approved
0.6711 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6691 Remote Similarity NPD7470 Discontinued
0.6689 Remote Similarity NPD6228 Discontinued
0.6667 Remote Similarity NPD3006 Discontinued
0.6667 Remote Similarity NPD7853 Phase 2
0.6655 Remote Similarity NPD7955 Approved
0.6655 Remote Similarity NPD7956 Approved
0.6655 Remote Similarity NPD7558 Phase 2
0.6655 Remote Similarity NPD5450 Discontinued
0.6654 Remote Similarity NPD5612 Discontinued
0.6645 Remote Similarity NPD8425 Approved
0.6645 Remote Similarity NPD8426 Approved
0.6632 Remote Similarity NPD6252 Clinical (unspecified phase)
0.6631 Remote Similarity NPD7710 Clinical (unspecified phase)
0.663 Remote Similarity NPD7823 Clinical (unspecified phase)
0.6621 Remote Similarity NPD6503 Clinical (unspecified phase)
0.6619 Remote Similarity NPD3746 Discontinued
0.661 Remote Similarity NPD8246 Approved
0.661 Remote Similarity NPD8247 Approved
0.6607 Remote Similarity NPD7824 Approved
0.6604 Remote Similarity NPD8493 Clinical (unspecified phase)
0.6596 Remote Similarity NPD7791 Approved
0.6596 Remote Similarity NPD7953 Approved
0.6596 Remote Similarity NPD7950 Approved
0.6596 Remote Similarity NPD7790 Approved
0.6596 Remote Similarity NPD7951 Approved
0.6596 Remote Similarity NPD7952 Approved
0.6596 Remote Similarity NPD7789 Approved
0.6596 Remote Similarity NPD6494 Phase 2
0.6584 Remote Similarity NPD7688 Phase 1
0.658 Remote Similarity NPD5658 Approved
0.658 Remote Similarity NPD6376 Discontinued
0.6576 Remote Similarity NPD7708 Approved
0.6575 Remote Similarity NPD8463 Approved
0.657 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6559 Remote Similarity NPD7426 Phase 1
0.6559 Remote Similarity NPD3263 Phase 3
0.6547 Remote Similarity NPD7547 Clinical (unspecified phase)
0.654 Remote Similarity NPD8310 Clinical (unspecified phase)
0.6536 Remote Similarity NPD7730 Approved
0.6536 Remote Similarity NPD7731 Approved
0.6531 Remote Similarity NPD6961 Discontinued
0.6529 Remote Similarity NPD6525 Clinical (unspecified phase)
0.6528 Remote Similarity NPD7068 Approved
0.6528 Remote Similarity NPD7067 Approved
0.6523 Remote Similarity NPD7053 Clinical (unspecified phase)
0.6522 Remote Similarity NPD4442 Phase 2
0.6514 Remote Similarity NPD6963 Approved
0.6514 Remote Similarity NPD6964 Approved
0.6512 Remote Similarity NPD7780 Approved
0.6512 Remote Similarity NPD7781 Approved
0.65 Remote Similarity NPD8289 Discontinued
0.6497 Remote Similarity NPD8442 Discontinued
0.6496 Remote Similarity NPD5902 Approved
0.6496 Remote Similarity NPD5903 Approved
0.649 Remote Similarity NPD5509 Phase 1
0.6486 Remote Similarity NPD5632 Approved
0.6479 Remote Similarity NPD4373 Phase 2
0.6479 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6475 Remote Similarity NPD8255 Phase 2
0.6464 Remote Similarity NPD7271 Approved
0.6464 Remote Similarity NPD7586 Clinical (unspecified phase)
0.6457 Remote Similarity NPD7408 Phase 2
0.6457 Remote Similarity NPD5459 Phase 2
0.6452 Remote Similarity NPD6995 Phase 1
0.6448 Remote Similarity NPD6230 Discontinued
0.6447 Remote Similarity NPD8013 Clinical (unspecified phase)
0.6446 Remote Similarity NPD7729 Clinical (unspecified phase)
0.6431 Remote Similarity NPD8512 Phase 3
0.6431 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6424 Remote Similarity NPD7403 Phase 1
0.6423 Remote Similarity NPD5866 Approved
0.6418 Remote Similarity NPD3259 Approved
0.6416 Remote Similarity NPD7588 Discontinued
0.6413 Remote Similarity NPD8489 Phase 1
0.6413 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6409 Remote Similarity NPD5116 Phase 1
0.6409 Remote Similarity NPD5867 Clinical (unspecified phase)
0.6408 Remote Similarity NPD1867 Approved
0.6408 Remote Similarity NPD1505 Phase 2
0.6407 Remote Similarity NPD2311 Clinical (unspecified phase)
0.6405 Remote Similarity NPD7198 Clinical (unspecified phase)
0.6404 Remote Similarity NPD8358 Approved
0.6396 Remote Similarity NPD5559 Phase 2
0.6391 Remote Similarity NPD7948 Phase 1
0.6387 Remote Similarity NPD4502 Phase 2
0.6384 Remote Similarity NPD7001 Phase 3
0.6383 Remote Similarity NPD5640 Discontinued
0.6382 Remote Similarity NPD7013 Phase 3
0.6382 Remote Similarity NPD7012 Phase 3
0.6379 Remote Similarity NPD7022 Phase 2
0.6373 Remote Similarity NPD4952 Phase 3
0.6373 Remote Similarity NPD1659 Phase 1
0.637 Remote Similarity NPD7278 Phase 2
0.637 Remote Similarity NPD7279 Phase 2
0.6367 Remote Similarity NPD7886 Phase 2
0.6367 Remote Similarity NPD7885 Phase 2
0.6367 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8421 Discontinued
0.6364 Remote Similarity NPD8093 Discontinued
0.6361 Remote Similarity NPD6244 Phase 3
0.6361 Remote Similarity NPD5018 Phase 3
0.6361 Remote Similarity NPD6243 Phase 3
0.636 Remote Similarity NPD4845 Discontinued
0.636 Remote Similarity NPD7268 Clinical (unspecified phase)
0.636 Remote Similarity NPD7994 Phase 2
0.6354 Remote Similarity NPD8149 Discontinued
0.635 Remote Similarity NPD7998 Clinical (unspecified phase)
0.635 Remote Similarity NPD7809 Clinical (unspecified phase)
0.6343 Remote Similarity NPD6231 Phase 3
0.6341 Remote Similarity NPD3945 Discontinued
0.634 Remote Similarity NPD7655 Discontinued
0.6335 Remote Similarity NPD8356 Approved
0.6332 Remote Similarity NPD4394 Clinical (unspecified phase)
0.6327 Remote Similarity NPD8350 Clinical (unspecified phase)
0.6325 Remote Similarity NPD3343 Phase 3
0.6324 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6323 Remote Similarity NPD3914 Clinical (unspecified phase)
0.6321 Remote Similarity NPD7180 Phase 3
0.6319 Remote Similarity NPD4454 Phase 2
0.6318 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6314 Remote Similarity NPD5488 Discontinued
0.6307 Remote Similarity NPD6223 Clinical (unspecified phase)
0.6305 Remote Similarity NPD3986 Discontinued
0.6305 Remote Similarity NPD3809 Discontinued
0.6303 Remote Similarity NPD8430 Approved
0.63 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6298 Remote Similarity NPD5805 Approved
0.6293 Remote Similarity NPD7898 Clinical (unspecified phase)
0.6293 Remote Similarity NPD7897 Phase 3
0.6291 Remote Similarity NPD3392 Approved
0.6287 Remote Similarity NPD5901 Discontinued
0.6282 Remote Similarity NPD8094 Discontinued
0.628 Remote Similarity NPD7921 Approved
0.6278 Remote Similarity NPD7872 Phase 2
0.6277 Remote Similarity NPD2285 Clinical (unspecified phase)
0.6275 Remote Similarity NPD5922 Phase 3
0.6272 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6272 Remote Similarity NPD8406 Clinical (unspecified phase)
0.6268 Remote Similarity NPD4131 Phase 3
0.6268 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6259 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6259 Remote Similarity NPD8359 Phase 2
0.6259 Remote Similarity NPD5924 Discontinued
0.6254 Remote Similarity NPD7684 Approved
0.6254 Remote Similarity NPD8049 Phase 2
0.6254 Remote Similarity NPD7682 Approved
0.625 Remote Similarity NPD4080 Discontinued

  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