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: NPC314244

*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. 24043.63 nM PMID[524232]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 3318.94 nM PMID[524232]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 27101.92 nM PMID[524232]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 27289.78 nM PMID[524232]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 27415.74 nM PMID[524232]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 14996.85 nM PMID[524232]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 8241.38 nM PMID[524232]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 28119.01 nM PMID[524232]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 15031.42 nM PMID[524232]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 25234.81 nM PMID[524232]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 5997.91 nM PMID[524232]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 23280.91 nM PMID[524232]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 4852.89 nM PMID[524232]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 32284.94 nM PMID[524232]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 17378.01 nM PMID[524232]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 14125.38 nM PMID[524232]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 11508.0 nM PMID[524232]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 15310.87 nM PMID[524232]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 15922.09 nM PMID[524232]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 24378.11 nM PMID[524232]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 5333.35 nM PMID[524232]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 10864.26 nM PMID[524232]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 17100.15 nM PMID[524232]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 18197.01 nM PMID[524232]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 21232.44 nM PMID[524232]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 1367.73 nM PMID[524232]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 6729.77 nM PMID[524232]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 7550.92 nM PMID[524232]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 23120.65 nM PMID[524232]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 2371.37 nM PMID[524232]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 15240.53 nM PMID[524232]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 16982.44 nM PMID[524232]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 4897.79 nM PMID[524232]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 3083.19 nM PMID[524232]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 26061.54 nM PMID[524232]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 15417.0 nM PMID[524232]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 17701.09 nM PMID[524232]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 15995.58 nM PMID[524232]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 24547.09 nM PMID[524232]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 4931.74 nM PMID[524232]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 40364.54 nM PMID[524232]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 35563.13 nM PMID[524232]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 11912.42 nM PMID[524232]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 6208.69 nM PMID[524232]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 4645.15 nM PMID[524232]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 18238.96 nM PMID[524232]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 12764.39 nM PMID[524232]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 23067.47 nM PMID[524232]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 9794.9 nM PMID[524232]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 24099.05 nM PMID[524232]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 24266.1 nM PMID[524232]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 2779.71 nM PMID[524232]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 29040.23 nM PMID[524232]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 5093.31 nM PMID[524232]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 5861.38 nM PMID[524232]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 15595.53 nM PMID[524232]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 16180.8 nM PMID[524232]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 2301.44 nM PMID[524232]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 24660.39 nM PMID[524232]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 3548.13 nM PMID[524232]

☑ 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 NPC314244 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
0.8148 Intermediate Similarity NPC117604
0.8131 Intermediate Similarity NPC223450
0.8131 Intermediate Similarity NPC243998
0.807 Intermediate Similarity NPC477092
0.8053 Intermediate Similarity NPC475305
0.8037 Intermediate Similarity NPC474741
0.8 Intermediate Similarity NPC288876
0.8 Intermediate Similarity NPC280963
0.7982 Intermediate Similarity NPC475401
0.7963 Intermediate Similarity NPC475802
0.7944 Intermediate Similarity NPC472755
0.7928 Intermediate Similarity NPC475495
0.7925 Intermediate Similarity NPC474339
0.7925 Intermediate Similarity NPC201718
0.7925 Intermediate Similarity NPC164598
0.7905 Intermediate Similarity NPC470541
0.7895 Intermediate Similarity NPC471146
0.789 Intermediate Similarity NPC477513
0.787 Intermediate Similarity NPC203659
0.787 Intermediate Similarity NPC100487
0.7857 Intermediate Similarity NPC475277
0.7857 Intermediate Similarity NPC473522
0.7857 Intermediate Similarity NPC477093
0.785 Intermediate Similarity NPC118405
0.7818 Intermediate Similarity NPC233379
0.7818 Intermediate Similarity NPC14862
0.7818 Intermediate Similarity NPC475960
0.7818 Intermediate Similarity NPC474664
0.7798 Intermediate Similarity NPC16313
0.7798 Intermediate Similarity NPC9303
0.7788 Intermediate Similarity NPC270013
0.7788 Intermediate Similarity NPC14961
0.7788 Intermediate Similarity NPC475659
0.7778 Intermediate Similarity NPC110989
0.7778 Intermediate Similarity NPC472401
0.7778 Intermediate Similarity NPC475871
0.7778 Intermediate Similarity NPC475945
0.7768 Intermediate Similarity NPC317107
0.7757 Intermediate Similarity NPC110443
0.7757 Intermediate Similarity NPC264477
0.7757 Intermediate Similarity NPC477511
0.7757 Intermediate Similarity NPC133907
0.7757 Intermediate Similarity NPC46998
0.7757 Intermediate Similarity NPC472753
0.7757 Intermediate Similarity NPC116139
0.7757 Intermediate Similarity NPC474742
0.7757 Intermediate Similarity NPC128733
0.7757 Intermediate Similarity NPC476270
0.7757 Intermediate Similarity NPC185141
0.775 Intermediate Similarity NPC473253
0.7748 Intermediate Similarity NPC15218
0.7736 Intermediate Similarity NPC473326
0.7736 Intermediate Similarity NPC208233
0.7727 Intermediate Similarity NPC326994
0.7727 Intermediate Similarity NPC26617
0.7727 Intermediate Similarity NPC194620
0.7727 Intermediate Similarity NPC72813
0.7727 Intermediate Similarity NPC474421
0.7727 Intermediate Similarity NPC324327
0.7714 Intermediate Similarity NPC476315
0.7714 Intermediate Similarity NPC473859
0.7714 Intermediate Similarity NPC17585
0.7712 Intermediate Similarity NPC19464
0.7706 Intermediate Similarity NPC309190
0.7699 Intermediate Similarity NPC317687
0.7692 Intermediate Similarity NPC262133
0.7692 Intermediate Similarity NPC470010
0.7692 Intermediate Similarity NPC477131
0.7692 Intermediate Similarity NPC474035
0.7692 Intermediate Similarity NPC81386
0.7692 Intermediate Similarity NPC470013
0.7692 Intermediate Similarity NPC323008
0.7692 Intermediate Similarity NPC57405
0.7692 Intermediate Similarity NPC90453
0.7692 Intermediate Similarity NPC303942
0.7685 Intermediate Similarity NPC471148
0.7685 Intermediate Similarity NPC86077
0.7685 Intermediate Similarity NPC149371
0.7685 Intermediate Similarity NPC474747
0.7685 Intermediate Similarity NPC66110
0.7685 Intermediate Similarity NPC225353
0.7685 Intermediate Similarity NPC39996
0.7685 Intermediate Similarity NPC472754
0.7679 Intermediate Similarity NPC115257
0.7679 Intermediate Similarity NPC161816
0.7679 Intermediate Similarity NPC477103
0.7679 Intermediate Similarity NPC257240
0.7679 Intermediate Similarity NPC5103
0.7679 Intermediate Similarity NPC153036
0.767 Intermediate Similarity NPC20713
0.767 Intermediate Similarity NPC300312
0.767 Intermediate Similarity NPC111114
0.767 Intermediate Similarity NPC261607
0.7664 Intermediate Similarity NPC475949
0.7658 Intermediate Similarity NPC55972
0.7658 Intermediate Similarity NPC169888
0.7658 Intermediate Similarity NPC322903
0.7658 Intermediate Similarity NPC327286
0.7647 Intermediate Similarity NPC472399
0.7642 Intermediate Similarity NPC40812
0.7636 Intermediate Similarity NPC472749
0.7636 Intermediate Similarity NPC472751
0.7636 Intermediate Similarity NPC474101
0.7627 Intermediate Similarity NPC472001
0.7623 Intermediate Similarity NPC470880
0.7615 Intermediate Similarity NPC472747
0.7615 Intermediate Similarity NPC472750
0.7611 Intermediate Similarity NPC475937
0.7611 Intermediate Similarity NPC179798
0.7611 Intermediate Similarity NPC158523
0.7611 Intermediate Similarity NPC304180
0.7596 Intermediate Similarity NPC212486
0.7596 Intermediate Similarity NPC135776
0.7596 Intermediate Similarity NPC475912
0.7593 Intermediate Similarity NPC62670
0.7593 Intermediate Similarity NPC475099
0.7593 Intermediate Similarity NPC47880
0.7593 Intermediate Similarity NPC477356
0.7589 Intermediate Similarity NPC477102
0.7589 Intermediate Similarity NPC475922
0.7589 Intermediate Similarity NPC77089
0.7589 Intermediate Similarity NPC38154
0.7586 Intermediate Similarity NPC471145
0.7586 Intermediate Similarity NPC156252
0.757 Intermediate Similarity NPC221615
0.757 Intermediate Similarity NPC83895
0.757 Intermediate Similarity NPC471144
0.757 Intermediate Similarity NPC244411
0.757 Intermediate Similarity NPC255592
0.757 Intermediate Similarity NPC187761
0.757 Intermediate Similarity NPC308567
0.757 Intermediate Similarity NPC141191
0.757 Intermediate Similarity NPC261377
0.757 Intermediate Similarity NPC477355
0.757 Intermediate Similarity NPC64742
0.757 Intermediate Similarity NPC109556
0.7547 Intermediate Similarity NPC230800
0.7547 Intermediate Similarity NPC279621
0.7547 Intermediate Similarity NPC184065
0.7547 Intermediate Similarity NPC35498
0.7545 Intermediate Similarity NPC258532
0.7545 Intermediate Similarity NPC475676
0.7545 Intermediate Similarity NPC477510
0.7545 Intermediate Similarity NPC472756
0.7545 Intermediate Similarity NPC296950
0.7545 Intermediate Similarity NPC146731
0.7545 Intermediate Similarity NPC471143
0.7545 Intermediate Similarity NPC220964
0.7545 Intermediate Similarity NPC474917
0.7545 Intermediate Similarity NPC472748
0.7524 Intermediate Similarity NPC473330
0.7524 Intermediate Similarity NPC167219
0.7524 Intermediate Similarity NPC476267
0.7524 Intermediate Similarity NPC140543
0.7524 Intermediate Similarity NPC473316
0.7524 Intermediate Similarity NPC198853
0.7523 Intermediate Similarity NPC105725
0.7522 Intermediate Similarity NPC41551
0.7522 Intermediate Similarity NPC50223
0.7521 Intermediate Similarity NPC471125
0.7521 Intermediate Similarity NPC475130
0.7521 Intermediate Similarity NPC474286
0.7521 Intermediate Similarity NPC472758
0.7521 Intermediate Similarity NPC171905
0.7521 Intermediate Similarity NPC472397
0.752 Intermediate Similarity NPC471234
0.75 Intermediate Similarity NPC477512
0.75 Intermediate Similarity NPC476705
0.75 Intermediate Similarity NPC131209
0.75 Intermediate Similarity NPC54739
0.75 Intermediate Similarity NPC476710
0.75 Intermediate Similarity NPC29827
0.75 Intermediate Similarity NPC120724
0.75 Intermediate Similarity NPC469789
0.75 Intermediate Similarity NPC42747
0.75 Intermediate Similarity NPC475053
0.75 Intermediate Similarity NPC476711
0.75 Intermediate Similarity NPC270478
0.75 Intermediate Similarity NPC133698
0.7479 Intermediate Similarity NPC473228
0.7479 Intermediate Similarity NPC470829
0.7479 Intermediate Similarity NPC471999
0.7479 Intermediate Similarity NPC472000
0.7478 Intermediate Similarity NPC46269
0.7478 Intermediate Similarity NPC56448
0.7478 Intermediate Similarity NPC469454
0.7478 Intermediate Similarity NPC71889
0.7478 Intermediate Similarity NPC472757
0.7478 Intermediate Similarity NPC469496
0.7478 Intermediate Similarity NPC106395
0.7478 Intermediate Similarity NPC469463
0.7477 Intermediate Similarity NPC54737
0.7477 Intermediate Similarity NPC170143
0.7477 Intermediate Similarity NPC213947
0.7477 Intermediate Similarity NPC87090
0.7477 Intermediate Similarity NPC471140
0.7477 Intermediate Similarity NPC108475
0.7477 Intermediate Similarity NPC169205
0.7476 Intermediate Similarity NPC205548
0.7459 Intermediate Similarity NPC473265

  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 NPC314244 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
0.7727 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5282 Discontinued
0.7679 Intermediate Similarity NPD6371 Approved
0.7453 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD1695 Approved
0.7238 Intermediate Similarity NPD46 Approved
0.7238 Intermediate Similarity NPD6698 Approved
0.7107 Intermediate Similarity NPD6319 Approved
0.7087 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD7492 Approved
0.7009 Intermediate Similarity NPD7983 Approved
0.7 Intermediate Similarity NPD7115 Discovery
0.6967 Remote Similarity NPD6054 Approved
0.696 Remote Similarity NPD6616 Approved
0.6911 Remote Similarity NPD6015 Approved
0.6911 Remote Similarity NPD6016 Approved
0.6905 Remote Similarity NPD7078 Approved
0.687 Remote Similarity NPD6008 Approved
0.6855 Remote Similarity NPD6370 Approved
0.6855 Remote Similarity NPD5988 Approved
0.685 Remote Similarity NPD7736 Approved
0.6829 Remote Similarity NPD6059 Approved
0.6818 Remote Similarity NPD5695 Phase 3
0.681 Remote Similarity NPD5697 Approved
0.6807 Remote Similarity NPD8297 Approved
0.6789 Remote Similarity NPD5779 Approved
0.6789 Remote Similarity NPD5778 Approved
0.6786 Remote Similarity NPD4225 Approved
0.6786 Remote Similarity NPD5696 Approved
0.6772 Remote Similarity NPD8293 Discontinued
0.6759 Remote Similarity NPD5785 Approved
0.6752 Remote Similarity NPD7320 Approved
0.6752 Remote Similarity NPD6881 Approved
0.6752 Remote Similarity NPD6899 Approved
0.6752 Remote Similarity NPD6686 Approved
0.675 Remote Similarity NPD4632 Approved
0.6724 Remote Similarity NPD6402 Approved
0.6724 Remote Similarity NPD5739 Approved
0.6724 Remote Similarity NPD7128 Approved
0.6724 Remote Similarity NPD6675 Approved
0.6723 Remote Similarity NPD6649 Approved
0.6723 Remote Similarity NPD6650 Approved
0.6721 Remote Similarity NPD6009 Approved
0.6696 Remote Similarity NPD6084 Phase 2
0.6696 Remote Similarity NPD6083 Phase 2
0.6695 Remote Similarity NPD6372 Approved
0.6695 Remote Similarity NPD6014 Approved
0.6695 Remote Similarity NPD6013 Approved
0.6695 Remote Similarity NPD6373 Approved
0.6695 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD6053 Discontinued
0.6667 Remote Similarity NPD5701 Approved
0.6667 Remote Similarity NPD7319 Approved
0.664 Remote Similarity NPD5983 Phase 2
0.6639 Remote Similarity NPD7102 Approved
0.6639 Remote Similarity NPD7290 Approved
0.6639 Remote Similarity NPD6883 Approved
0.661 Remote Similarity NPD6011 Approved
0.6606 Remote Similarity NPD7838 Discovery
0.6604 Remote Similarity NPD5363 Approved
0.6583 Remote Similarity NPD6869 Approved
0.6583 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6583 Remote Similarity NPD6847 Approved
0.6583 Remote Similarity NPD6617 Approved
0.6583 Remote Similarity NPD8130 Phase 1
0.6571 Remote Similarity NPD5362 Discontinued
0.6562 Remote Similarity NPD7507 Approved
0.6545 Remote Similarity NPD7637 Suspended
0.6545 Remote Similarity NPD6411 Approved
0.6542 Remote Similarity NPD5786 Approved
0.6535 Remote Similarity NPD8328 Phase 3
0.6529 Remote Similarity NPD6882 Approved
0.6522 Remote Similarity NPD5344 Discontinued
0.6522 Remote Similarity NPD1700 Approved
0.65 Remote Similarity NPD4634 Approved
0.65 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6491 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6476 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6471 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6466 Remote Similarity NPD5211 Phase 2
0.646 Remote Similarity NPD7839 Suspended
0.6439 Remote Similarity NPD7260 Phase 2
0.6435 Remote Similarity NPD6648 Approved
0.6434 Remote Similarity NPD6336 Discontinued
0.6422 Remote Similarity NPD5737 Approved
0.6422 Remote Similarity NPD6672 Approved
0.6417 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6415 Remote Similarity NPD7154 Phase 3
0.6389 Remote Similarity NPD4249 Approved
0.6378 Remote Similarity NPD8513 Phase 3
0.6378 Remote Similarity NPD8517 Approved
0.6378 Remote Similarity NPD8515 Approved
0.6378 Remote Similarity NPD8516 Approved
0.6371 Remote Similarity NPD6274 Approved
0.6364 Remote Similarity NPD6101 Approved
0.6364 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6356 Remote Similarity NPD5141 Approved
0.6339 Remote Similarity NPD6399 Phase 3
0.6336 Remote Similarity NPD6033 Approved
0.633 Remote Similarity NPD4251 Approved
0.633 Remote Similarity NPD4250 Approved
0.6324 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6321 Remote Similarity NPD4270 Approved
0.6321 Remote Similarity NPD4269 Approved
0.6321 Remote Similarity NPD4752 Clinical (unspecified phase)
0.632 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6311 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6296 Remote Similarity NPD1696 Phase 3
0.6293 Remote Similarity NPD5286 Approved
0.6293 Remote Similarity NPD7639 Approved
0.6293 Remote Similarity NPD7640 Approved
0.6293 Remote Similarity NPD5285 Approved
0.6293 Remote Similarity NPD4696 Approved
0.6279 Remote Similarity NPD7642 Approved
0.6269 Remote Similarity NPD6845 Suspended
0.6262 Remote Similarity NPD6110 Phase 1
0.6261 Remote Similarity NPD4755 Approved
0.625 Remote Similarity NPD5693 Phase 1
0.625 Remote Similarity NPD5784 Clinical (unspecified phase)
0.625 Remote Similarity NPD6412 Phase 2
0.625 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6241 Remote Similarity NPD5956 Approved
0.6228 Remote Similarity NPD4629 Approved
0.6228 Remote Similarity NPD5210 Approved
0.6226 Remote Similarity NPD5369 Approved
0.622 Remote Similarity NPD7101 Approved
0.622 Remote Similarity NPD7100 Approved
0.6216 Remote Similarity NPD6673 Approved
0.6216 Remote Similarity NPD4753 Phase 2
0.6216 Remote Similarity NPD6904 Approved
0.6216 Remote Similarity NPD6080 Approved
0.6207 Remote Similarity NPD7638 Approved
0.619 Remote Similarity NPD6317 Approved
0.6186 Remote Similarity NPD5224 Approved
0.6186 Remote Similarity NPD5225 Approved
0.6186 Remote Similarity NPD5226 Approved
0.6186 Remote Similarity NPD4633 Approved
0.6168 Remote Similarity NPD6435 Approved
0.6168 Remote Similarity NPD5209 Approved
0.6161 Remote Similarity NPD5692 Phase 3
0.6154 Remote Similarity NPD7830 Approved
0.6154 Remote Similarity NPD7829 Approved
0.6154 Remote Similarity NPD4756 Discovery
0.6154 Remote Similarity NPD4700 Approved
0.6147 Remote Similarity NPD1694 Approved
0.6142 Remote Similarity NPD6313 Approved
0.6142 Remote Similarity NPD6314 Approved
0.6142 Remote Similarity NPD6335 Approved
0.6136 Remote Similarity NPD8074 Phase 3
0.6134 Remote Similarity NPD5174 Approved
0.6134 Remote Similarity NPD5175 Approved
0.6132 Remote Similarity NPD4820 Approved
0.6132 Remote Similarity NPD4252 Approved
0.6132 Remote Similarity NPD4822 Approved
0.6132 Remote Similarity NPD4819 Approved
0.6132 Remote Similarity NPD4821 Approved
0.6132 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6124 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6106 Remote Similarity NPD5694 Approved
0.6106 Remote Similarity NPD6050 Approved
0.6106 Remote Similarity NPD5281 Approved
0.6106 Remote Similarity NPD5284 Approved
0.6102 Remote Similarity NPD5223 Approved
0.6087 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6077 Remote Similarity NPD8080 Discontinued
0.6055 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6036 Remote Similarity NPD7524 Approved
0.6034 Remote Similarity NPD5221 Approved
0.6034 Remote Similarity NPD5222 Approved
0.6034 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6034 Remote Similarity NPD4697 Phase 3
0.6016 Remote Similarity NPD7328 Approved
0.6016 Remote Similarity NPD7327 Approved
0.6 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6 Remote Similarity NPD6908 Approved
0.6 Remote Similarity NPD6909 Approved
0.6 Remote Similarity NPD8033 Approved
0.5985 Remote Similarity NPD8341 Approved
0.5985 Remote Similarity NPD8340 Approved
0.5985 Remote Similarity NPD8299 Approved
0.5985 Remote Similarity NPD8342 Approved
0.5984 Remote Similarity NPD6868 Approved
0.5983 Remote Similarity NPD5173 Approved
0.5981 Remote Similarity NPD5368 Approved
0.5981 Remote Similarity NPD4695 Discontinued
0.5969 Remote Similarity NPD7516 Approved
0.5963 Remote Similarity NPD5332 Approved
0.5963 Remote Similarity NPD5331 Approved
0.5963 Remote Similarity NPD6695 Phase 3
0.595 Remote Similarity NPD4057 Clinical (unspecified phase)
0.595 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5946 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5946 Remote Similarity NPD5690 Phase 2
0.5946 Remote Similarity NPD5279 Phase 3
0.5946 Remote Similarity NPD6098 Approved
0.5943 Remote Similarity NPD4268 Approved
0.5943 Remote Similarity NPD4271 Approved
0.594 Remote Similarity NPD8273 Phase 1
0.5935 Remote Similarity NPD4729 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