Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC313587

*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
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 4.457 nM PMID[470796]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 10.0 nM PMID[470796]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 2.985 nM PMID[470796]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 0.1 nM PMID[470796]

☑ 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 NPC313587 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC315893
1.0 High Similarity NPC316110
0.9231 High Similarity NPC477516
0.8955 High Similarity NPC478141
0.7689 Intermediate Similarity NPC186351
0.7542 Intermediate Similarity NPC313804
0.7542 Intermediate Similarity NPC315804
0.75 Intermediate Similarity NPC316224
0.7321 Intermediate Similarity NPC314176
0.7294 Intermediate Similarity NPC153400
0.7284 Intermediate Similarity NPC314930
0.7284 Intermediate Similarity NPC319232
0.7284 Intermediate Similarity NPC214827
0.7284 Intermediate Similarity NPC24370
0.7283 Intermediate Similarity NPC478012
0.7283 Intermediate Similarity NPC478011
0.728 Intermediate Similarity NPC314056
0.7236 Intermediate Similarity NPC14288
0.7197 Intermediate Similarity NPC478013
0.7195 Intermediate Similarity NPC322135
0.7191 Intermediate Similarity NPC475024
0.7184 Intermediate Similarity NPC118559
0.7184 Intermediate Similarity NPC304307
0.7184 Intermediate Similarity NPC124920
0.7184 Intermediate Similarity NPC34580
0.7177 Intermediate Similarity NPC323752
0.7171 Intermediate Similarity NPC477588
0.7171 Intermediate Similarity NPC477585
0.7171 Intermediate Similarity NPC477586
0.7171 Intermediate Similarity NPC477590
0.7154 Intermediate Similarity NPC100547
0.7126 Intermediate Similarity NPC326363
0.7126 Intermediate Similarity NPC95240
0.7126 Intermediate Similarity NPC223409
0.7125 Intermediate Similarity NPC322064
0.7124 Intermediate Similarity NPC182507
0.7121 Intermediate Similarity NPC181081
0.7114 Intermediate Similarity NPC261251
0.7108 Intermediate Similarity NPC323198
0.7108 Intermediate Similarity NPC284888
0.7092 Intermediate Similarity NPC477589
0.7092 Intermediate Similarity NPC477587
0.7092 Intermediate Similarity NPC28945
0.708 Intermediate Similarity NPC325976
0.7076 Intermediate Similarity NPC316403
0.7074 Intermediate Similarity NPC230403
0.7073 Intermediate Similarity NPC214142
0.7069 Intermediate Similarity NPC313421
0.7068 Intermediate Similarity NPC321592
0.7068 Intermediate Similarity NPC54803
0.7066 Intermediate Similarity NPC314270
0.7066 Intermediate Similarity NPC314882
0.7057 Intermediate Similarity NPC315467
0.7024 Intermediate Similarity NPC285343
0.7023 Intermediate Similarity NPC478006
0.7012 Intermediate Similarity NPC245055
0.7012 Intermediate Similarity NPC477979
0.7012 Intermediate Similarity NPC182222
0.7012 Intermediate Similarity NPC33064
0.6996 Remote Similarity NPC281049
0.6996 Remote Similarity NPC82472
0.6972 Remote Similarity NPC220852
0.6971 Remote Similarity NPC316181
0.6971 Remote Similarity NPC151781
0.6971 Remote Similarity NPC74562
0.6966 Remote Similarity NPC478010
0.6966 Remote Similarity NPC478009
0.6943 Remote Similarity NPC144381
0.6933 Remote Similarity NPC270918
0.6929 Remote Similarity NPC251036
0.6873 Remote Similarity NPC470900
0.6863 Remote Similarity NPC313966
0.6863 Remote Similarity NPC314254
0.6858 Remote Similarity NPC473800
0.685 Remote Similarity NPC272549
0.684 Remote Similarity NPC244536
0.6827 Remote Similarity NPC125597
0.6824 Remote Similarity NPC184680
0.6824 Remote Similarity NPC15801
0.6823 Remote Similarity NPC115282
0.6816 Remote Similarity NPC312645
0.6813 Remote Similarity NPC33949
0.6808 Remote Similarity NPC161801
0.6807 Remote Similarity NPC476098
0.6805 Remote Similarity NPC145178
0.6805 Remote Similarity NPC475350
0.6805 Remote Similarity NPC14877
0.6803 Remote Similarity NPC478157
0.6802 Remote Similarity NPC472099
0.6802 Remote Similarity NPC323969
0.6797 Remote Similarity NPC470785
0.6797 Remote Similarity NPC470784
0.6797 Remote Similarity NPC478029
0.6793 Remote Similarity NPC471944
0.6784 Remote Similarity NPC477549
0.6776 Remote Similarity NPC74969
0.6762 Remote Similarity NPC250448
0.6762 Remote Similarity NPC317752
0.6756 Remote Similarity NPC477635
0.6756 Remote Similarity NPC477630
0.6746 Remote Similarity NPC194740
0.6736 Remote Similarity NPC317572
0.6733 Remote Similarity NPC470901
0.6733 Remote Similarity NPC216507
0.6732 Remote Similarity NPC475196
0.6726 Remote Similarity NPC315061
0.6721 Remote Similarity NPC318299
0.6719 Remote Similarity NPC478028
0.6714 Remote Similarity NPC315411
0.6707 Remote Similarity NPC148183
0.6707 Remote Similarity NPC473317
0.6707 Remote Similarity NPC152768
0.6707 Remote Similarity NPC469928
0.6694 Remote Similarity NPC89508
0.6693 Remote Similarity NPC19170
0.6693 Remote Similarity NPC477112
0.6691 Remote Similarity NPC196449
0.6691 Remote Similarity NPC314222
0.668 Remote Similarity NPC31097
0.668 Remote Similarity NPC27041
0.6679 Remote Similarity NPC218388
0.6679 Remote Similarity NPC477633
0.6667 Remote Similarity NPC165599
0.6667 Remote Similarity NPC128115
0.6667 Remote Similarity NPC165743
0.6667 Remote Similarity NPC478158
0.6654 Remote Similarity NPC472435
0.6654 Remote Similarity NPC57453
0.6653 Remote Similarity NPC75726
0.6653 Remote Similarity NPC31385
0.6653 Remote Similarity NPC75634
0.6653 Remote Similarity NPC244741
0.6653 Remote Similarity NPC110602
0.6653 Remote Similarity NPC98864
0.6642 Remote Similarity NPC472436
0.6641 Remote Similarity NPC63279
0.664 Remote Similarity NPC330009
0.664 Remote Similarity NPC474896
0.663 Remote Similarity NPC140284
0.663 Remote Similarity NPC75609
0.6627 Remote Similarity NPC475969
0.6627 Remote Similarity NPC475859
0.6617 Remote Similarity NPC191489
0.6615 Remote Similarity NPC297642
0.6614 Remote Similarity NPC297862
0.6614 Remote Similarity NPC220851
0.6611 Remote Similarity NPC249040
0.6604 Remote Similarity NPC14812
0.6602 Remote Similarity NPC474183
0.66 Remote Similarity NPC272174
0.6599 Remote Similarity NPC237740
0.6595 Remote Similarity NPC194040
0.6592 Remote Similarity NPC478080
0.6588 Remote Similarity NPC470730
0.6588 Remote Similarity NPC477175
0.6587 Remote Similarity NPC64216
0.6581 Remote Similarity NPC100734
0.6581 Remote Similarity NPC315634
0.6581 Remote Similarity NPC88923
0.6578 Remote Similarity NPC469734
0.6575 Remote Similarity NPC257851
0.6571 Remote Similarity NPC123839
0.657 Remote Similarity NPC473239
0.657 Remote Similarity NPC314648
0.6567 Remote Similarity NPC53534
0.6566 Remote Similarity NPC165964
0.6564 Remote Similarity NPC184225
0.656 Remote Similarity NPC197881
0.6557 Remote Similarity NPC470280
0.6556 Remote Similarity NPC476874
0.6555 Remote Similarity NPC141454
0.655 Remote Similarity NPC269750
0.655 Remote Similarity NPC194671
0.6548 Remote Similarity NPC216612
0.6548 Remote Similarity NPC253987
0.6546 Remote Similarity NPC79386
0.6546 Remote Similarity NPC305984
0.6546 Remote Similarity NPC469727
0.6545 Remote Similarity NPC473639
0.6544 Remote Similarity NPC152620
0.6543 Remote Similarity NPC277350
0.6543 Remote Similarity NPC472286
0.6543 Remote Similarity NPC472287
0.6538 Remote Similarity NPC175474
0.6537 Remote Similarity NPC196718
0.6537 Remote Similarity NPC102593
0.6534 Remote Similarity NPC478007
0.6532 Remote Similarity NPC322644
0.6532 Remote Similarity NPC118228
0.6528 Remote Similarity NPC63971
0.6528 Remote Similarity NPC91868
0.6527 Remote Similarity NPC248782
0.6527 Remote Similarity NPC473312
0.6527 Remote Similarity NPC472284
0.6524 Remote Similarity NPC90415
0.6522 Remote Similarity NPC314633
0.6522 Remote Similarity NPC205372
0.6522 Remote Similarity NPC476817
0.6519 Remote Similarity NPC284685
0.6516 Remote Similarity NPC321428

  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 NPC313587 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
0.7689 Intermediate Similarity NPD8430 Approved
0.7669 Intermediate Similarity NPD8356 Approved
0.7647 Intermediate Similarity NPD8289 Discontinued
0.75 Intermediate Similarity NPD3263 Phase 3
0.7435 Intermediate Similarity NPD8114 Approved
0.7435 Intermediate Similarity NPD8115 Approved
0.7328 Intermediate Similarity NPD7853 Phase 2
0.7319 Intermediate Similarity NPD7703 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD7817 Phase 1
0.7284 Intermediate Similarity NPD7603 Discontinued
0.7237 Intermediate Similarity NPD8247 Approved
0.7237 Intermediate Similarity NPD8246 Approved
0.7229 Intermediate Similarity NPD7727 Phase 2
0.7202 Intermediate Similarity NPD7547 Clinical (unspecified phase)
0.7173 Intermediate Similarity NPD5416 Discontinued
0.716 Intermediate Similarity NPD6824 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8255 Phase 2
0.7137 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD3243 Approved
0.7107 Intermediate Similarity NPD7203 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD7655 Discontinued
0.7066 Intermediate Similarity NPD8463 Approved
0.7031 Intermediate Similarity NPD8359 Phase 2
0.7029 Intermediate Similarity NPD6567 Clinical (unspecified phase)
0.7012 Intermediate Similarity NPD7538 Clinical (unspecified phase)
0.7012 Intermediate Similarity NPD5417 Clinical (unspecified phase)
0.6992 Remote Similarity NPD6173 Approved
0.6988 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6972 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6942 Remote Similarity NPD5293 Phase 2
0.6942 Remote Similarity NPD4897 Phase 2
0.6939 Remote Similarity NPD8479 Phase 2
0.6926 Remote Similarity NPD8109 Clinical (unspecified phase)
0.6911 Remote Similarity NPD8102 Discontinued
0.6877 Remote Similarity NPD2951 Discontinued
0.6865 Remote Similarity NPD7797 Approved
0.6865 Remote Similarity NPD7796 Approved
0.6853 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7726 Phase 1
0.684 Remote Similarity NPD7268 Clinical (unspecified phase)
0.684 Remote Similarity NPD4086 Phase 1
0.684 Remote Similarity NPD7994 Phase 2
0.6838 Remote Similarity NPD6988 Phase 1
0.6833 Remote Similarity NPD6376 Discontinued
0.6816 Remote Similarity NPD7823 Clinical (unspecified phase)
0.6806 Remote Similarity NPD8370 Discontinued
0.6802 Remote Similarity NPD7180 Phase 3
0.68 Remote Similarity NPD5640 Discontinued
0.68 Remote Similarity NPD6159 Phase 2
0.6797 Remote Similarity NPD5316 Approved
0.6795 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6792 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6789 Remote Similarity NPD7395 Discontinued
0.6783 Remote Similarity NPD6716 Phase 1
0.6783 Remote Similarity NPD8117 Approved
0.6783 Remote Similarity NPD8116 Phase 3
0.6774 Remote Similarity NPD5506 Approved
0.6774 Remote Similarity NPD5507 Approved
0.6762 Remote Similarity NPD3945 Discontinued
0.6761 Remote Similarity NPD6974 Phase 3
0.676 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6756 Remote Similarity NPD8101 Phase 3
0.6749 Remote Similarity NPD7468 Clinical (unspecified phase)
0.6749 Remote Similarity NPD3779 Clinical (unspecified phase)
0.6747 Remote Similarity NPD6209 Approved
0.6732 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6721 Remote Similarity NPD5632 Approved
0.6721 Remote Similarity NPD7878 Phase 2
0.6709 Remote Similarity NPD6249 Phase 2
0.6709 Remote Similarity NPD6248 Phase 2
0.6708 Remote Similarity NPD8272 Phase 2
0.6708 Remote Similarity NPD4905 Approved
0.6708 Remote Similarity NPD4906 Approved
0.6708 Remote Similarity NPD4903 Approved
0.6706 Remote Similarity NPD4460 Clinical (unspecified phase)
0.6704 Remote Similarity NPD8284 Discontinued
0.6693 Remote Similarity NPD4368 Phase 2
0.6692 Remote Similarity NPD5482 Discontinued
0.6691 Remote Similarity NPD8024 Phase 2
0.6691 Remote Similarity NPD8023 Phase 2
0.6681 Remote Similarity NPD4334 Discontinued
0.668 Remote Similarity NPD4904 Approved
0.6679 Remote Similarity NPD3328 Phase 2
0.6667 Remote Similarity NPD7889 Clinical (unspecified phase)
0.6654 Remote Similarity NPD8052 Clinical (unspecified phase)
0.6654 Remote Similarity NPD4887 Discontinued
0.6654 Remote Similarity NPD4438 Approved
0.6653 Remote Similarity NPD5512 Phase 3
0.6642 Remote Similarity NPD6724 Clinical (unspecified phase)
0.6641 Remote Similarity NPD8100 Phase 3
0.6641 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6639 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6629 Remote Similarity NPD3809 Discontinued
0.6629 Remote Similarity NPD3986 Discontinued
0.6627 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6627 Remote Similarity NPD7404 Approved
0.6626 Remote Similarity NPD2916 Discontinued
0.6626 Remote Similarity NPD3351 Approved
0.6624 Remote Similarity NPD6769 Clinical (unspecified phase)
0.6624 Remote Similarity NPD5003 Discontinued
0.6617 Remote Similarity NPD7708 Approved
0.6617 Remote Similarity NPD7923 Phase 2
0.6616 Remote Similarity NPD7868 Clinical (unspecified phase)
0.6616 Remote Similarity NPD6276 Discontinued
0.6616 Remote Similarity NPD7996 Phase 2
0.6615 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6613 Remote Similarity NPD2787 Clinical (unspecified phase)
0.6613 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6612 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6602 Remote Similarity NPD7031 Phase 1
0.6601 Remote Similarity NPD7426 Phase 1
0.66 Remote Similarity NPD5850 Phase 3
0.6598 Remote Similarity NPD5487 Phase 1
0.6591 Remote Similarity NPD8324 Phase 2
0.6588 Remote Similarity NPD1659 Phase 1
0.6585 Remote Similarity NPD8093 Discontinued
0.6584 Remote Similarity NPD6290 Phase 2
0.6584 Remote Similarity NPD5429 Discontinued
0.6584 Remote Similarity NPD3350 Approved
0.6583 Remote Similarity NPD7872 Phase 2
0.6581 Remote Similarity NPD7803 Approved
0.658 Remote Similarity NPD1096 Discontinued
0.6579 Remote Similarity NPD7859 Phase 2
0.6578 Remote Similarity NPD5488 Discontinued
0.6573 Remote Similarity NPD3393 Approved
0.6573 Remote Similarity NPD3389 Approved
0.6573 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6573 Remote Similarity NPD3394 Approved
0.657 Remote Similarity NPD6138 Clinical (unspecified phase)
0.6566 Remote Similarity NPD6525 Clinical (unspecified phase)
0.6565 Remote Similarity NPD6495 Clinical (unspecified phase)
0.6565 Remote Similarity NPD7867 Phase 1
0.6564 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6562 Remote Similarity NPD7688 Phase 1
0.6561 Remote Similarity NPD6246 Approved
0.6559 Remote Similarity NPD8107 Approved
0.6547 Remote Similarity NPD8108 Approved
0.6546 Remote Similarity NPD5443 Clinical (unspecified phase)
0.6545 Remote Similarity NPD7470 Discontinued
0.6545 Remote Similarity NPD4502 Phase 2
0.6537 Remote Similarity NPD4885 Approved
0.6525 Remote Similarity NPD4315 Phase 2
0.6523 Remote Similarity NPD5022 Discontinued
0.652 Remote Similarity NPD4429 Discontinued
0.6519 Remote Similarity NPD7956 Approved
0.6519 Remote Similarity NPD7955 Approved
0.6515 Remote Similarity NPD5817 Discontinued
0.6513 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6513 Remote Similarity NPD8016 Phase 3
0.6512 Remote Similarity NPD4850 Phase 1
0.6512 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6509 Remote Similarity NPD7483 Phase 2
0.6509 Remote Similarity NPD7482 Phase 2
0.6504 Remote Similarity NPD7998 Clinical (unspecified phase)
0.65 Remote Similarity NPD2177 Approved
0.65 Remote Similarity NPD2175 Phase 3
0.65 Remote Similarity NPD2176 Approved
0.65 Remote Similarity NPD3800 Clinical (unspecified phase)
0.6496 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6494 Remote Similarity NPD1783 Clinical (unspecified phase)
0.6488 Remote Similarity NPD2779 Approved
0.6484 Remote Similarity NPD6456 Discontinued
0.6483 Remote Similarity NPD3785 Clinical (unspecified phase)
0.6481 Remote Similarity NPD8091 Phase 3
0.6475 Remote Similarity NPD8061 Clinical (unspecified phase)
0.6473 Remote Similarity NPD4601 Approved
0.6473 Remote Similarity NPD4600 Approved
0.6471 Remote Similarity NPD7711 Discontinued
0.6469 Remote Similarity NPD8349 Phase 1
0.6466 Remote Similarity NPD4369 Phase 2
0.6466 Remote Similarity NPD4558 Phase 2
0.6462 Remote Similarity NPD5922 Phase 3
0.6461 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6461 Remote Similarity NPD8072 Approved
0.6459 Remote Similarity NPD5479 Discontinued
0.6458 Remote Similarity NPD7778 Approved
0.6458 Remote Similarity NPD7777 Approved
0.6458 Remote Similarity NPD53 Approved
0.6457 Remote Similarity NPD7548 Discontinued
0.6457 Remote Similarity NPD6753 Phase 1
0.6457 Remote Similarity NPD6752 Phase 1
0.6456 Remote Similarity NPD7570 Approved
0.6456 Remote Similarity NPD7569 Approved
0.6455 Remote Similarity NPD5857 Phase 3
0.6454 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6452 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6452 Remote Similarity NPD5866 Approved
0.6452 Remote Similarity NPD7195 Clinical (unspecified phase)
0.645 Remote Similarity NPD5445 Approved
0.6446 Remote Similarity NPD7903 Clinical (unspecified phase)
0.6442 Remote Similarity NPD6475 Phase 2
0.6441 Remote Similarity NPD7181 Phase 3
0.6437 Remote Similarity NPD8157 Clinical (unspecified phase)
0.6437 Remote Similarity NPD5420 Discontinued
0.6434 Remote Similarity NPD8106 Phase 2
0.6434 Remote Similarity NPD7712 Clinical (unspecified phase)
0.6426 Remote Similarity NPD7417 Discontinued
0.6426 Remote Similarity NPD3794 Approved
0.6426 Remote Similarity NPD3795 Approved
0.6426 Remote Similarity NPD8094 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