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: NPC315911

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 100000.0 nM PMID[506858]

☑ 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 NPC315911 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
0.7723 Intermediate Similarity NPC474101
0.7708 Intermediate Similarity NPC163228
0.7684 Intermediate Similarity NPC475488
0.7474 Intermediate Similarity NPC65359
0.7396 Intermediate Similarity NPC155215
0.7396 Intermediate Similarity NPC469627
0.7391 Intermediate Similarity NPC90446
0.7379 Intermediate Similarity NPC44004
0.7379 Intermediate Similarity NPC190867
0.7347 Intermediate Similarity NPC476053
0.7327 Intermediate Similarity NPC474053
0.7327 Intermediate Similarity NPC304624
0.7327 Intermediate Similarity NPC471767
0.7327 Intermediate Similarity NPC477356
0.732 Intermediate Similarity NPC258216
0.732 Intermediate Similarity NPC153590
0.73 Intermediate Similarity NPC477355
0.7292 Intermediate Similarity NPC246173
0.7273 Intermediate Similarity NPC91771
0.7273 Intermediate Similarity NPC142529
0.7263 Intermediate Similarity NPC178875
0.7263 Intermediate Similarity NPC79549
0.7255 Intermediate Similarity NPC250594
0.7245 Intermediate Similarity NPC473331
0.7238 Intermediate Similarity NPC117604
0.7234 Intermediate Similarity NPC469626
0.7234 Intermediate Similarity NPC475491
0.7228 Intermediate Similarity NPC186861
0.7228 Intermediate Similarity NPC471381
0.7212 Intermediate Similarity NPC314244
0.72 Intermediate Similarity NPC87090
0.7188 Intermediate Similarity NPC215556
0.7182 Intermediate Similarity NPC475305
0.7172 Intermediate Similarity NPC475900
0.7158 Intermediate Similarity NPC118601
0.7158 Intermediate Similarity NPC270270
0.7157 Intermediate Similarity NPC201718
0.7157 Intermediate Similarity NPC476270
0.7143 Intermediate Similarity NPC473234
0.7143 Intermediate Similarity NPC473263
0.7143 Intermediate Similarity NPC200237
0.7143 Intermediate Similarity NPC308656
0.7143 Intermediate Similarity NPC473273
0.7143 Intermediate Similarity NPC60386
0.7117 Intermediate Similarity NPC475401
0.7115 Intermediate Similarity NPC469629
0.7115 Intermediate Similarity NPC310586
0.7113 Intermediate Similarity NPC469718
0.7113 Intermediate Similarity NPC216284
0.7113 Intermediate Similarity NPC329857
0.71 Intermediate Similarity NPC31645
0.71 Intermediate Similarity NPC476275
0.71 Intermediate Similarity NPC477354
0.71 Intermediate Similarity NPC476009
0.7097 Intermediate Similarity NPC111409
0.7091 Intermediate Similarity NPC54739
0.7087 Intermediate Similarity NPC118405
0.7083 Intermediate Similarity NPC53158
0.7054 Intermediate Similarity NPC477092
0.7053 Intermediate Similarity NPC470242
0.7041 Intermediate Similarity NPC191339
0.7041 Intermediate Similarity NPC286341
0.7041 Intermediate Similarity NPC184063
0.7041 Intermediate Similarity NPC20713
0.7037 Intermediate Similarity NPC475495
0.7037 Intermediate Similarity NPC470281
0.703 Intermediate Similarity NPC311904
0.703 Intermediate Similarity NPC323421
0.703 Intermediate Similarity NPC474313
0.703 Intermediate Similarity NPC328562
0.7019 Intermediate Similarity NPC475873
0.7019 Intermediate Similarity NPC216114
0.701 Intermediate Similarity NPC472872
0.7 Intermediate Similarity NPC300051
0.7 Intermediate Similarity NPC474947
0.699 Remote Similarity NPC171759
0.6972 Remote Similarity NPC475277
0.6972 Remote Similarity NPC477093
0.6972 Remote Similarity NPC473522
0.697 Remote Similarity NPC477361
0.697 Remote Similarity NPC202824
0.697 Remote Similarity NPC475788
0.6961 Remote Similarity NPC221615
0.6961 Remote Similarity NPC470188
0.6961 Remote Similarity NPC109556
0.6961 Remote Similarity NPC45125
0.6957 Remote Similarity NPC156658
0.6957 Remote Similarity NPC258965
0.6957 Remote Similarity NPC476625
0.6952 Remote Similarity NPC98603
0.6952 Remote Similarity NPC84928
0.6952 Remote Similarity NPC474741
0.6947 Remote Similarity NPC204105
0.6947 Remote Similarity NPC300082
0.6947 Remote Similarity NPC284534
0.6939 Remote Similarity NPC19087
0.6931 Remote Similarity NPC76862
0.6931 Remote Similarity NPC39859
0.6931 Remote Similarity NPC470883
0.6931 Remote Similarity NPC158416
0.6923 Remote Similarity NPC15396
0.6923 Remote Similarity NPC105725
0.6916 Remote Similarity NPC469508
0.6916 Remote Similarity NPC29827
0.6916 Remote Similarity NPC211224
0.6915 Remote Similarity NPC473629
0.69 Remote Similarity NPC190294
0.6893 Remote Similarity NPC280963
0.6893 Remote Similarity NPC475949
0.6887 Remote Similarity NPC54737
0.6875 Remote Similarity NPC236692
0.6875 Remote Similarity NPC309757
0.6863 Remote Similarity NPC471150
0.6863 Remote Similarity NPC108475
0.6863 Remote Similarity NPC213947
0.6863 Remote Similarity NPC170143
0.6854 Remote Similarity NPC48641
0.6842 Remote Similarity NPC475796
0.6837 Remote Similarity NPC168679
0.6837 Remote Similarity NPC12872
0.6837 Remote Similarity NPC155935
0.6837 Remote Similarity NPC38392
0.6832 Remote Similarity NPC67584
0.6832 Remote Similarity NPC52044
0.6832 Remote Similarity NPC472873
0.6827 Remote Similarity NPC15993
0.6827 Remote Similarity NPC164598
0.6827 Remote Similarity NPC474339
0.6822 Remote Similarity NPC201908
0.6822 Remote Similarity NPC176949
0.6804 Remote Similarity NPC201658
0.6804 Remote Similarity NPC197333
0.6796 Remote Similarity NPC470541
0.6792 Remote Similarity NPC474558
0.6774 Remote Similarity NPC51507
0.6771 Remote Similarity NPC476628
0.6768 Remote Similarity NPC35809
0.6768 Remote Similarity NPC54065
0.6768 Remote Similarity NPC297474
0.6765 Remote Similarity NPC17585
0.6765 Remote Similarity NPC213078
0.6762 Remote Similarity NPC324017
0.6762 Remote Similarity NPC49393
0.6762 Remote Similarity NPC474747
0.6762 Remote Similarity NPC320019
0.6759 Remote Similarity NPC71220
0.6759 Remote Similarity NPC137286
0.6737 Remote Similarity NPC128246
0.6737 Remote Similarity NPC128429
0.6737 Remote Similarity NPC245665
0.6735 Remote Similarity NPC217983
0.6735 Remote Similarity NPC207114
0.6735 Remote Similarity NPC475902
0.6735 Remote Similarity NPC224652
0.6733 Remote Similarity NPC127019
0.6729 Remote Similarity NPC265127
0.6727 Remote Similarity NPC231589
0.6727 Remote Similarity NPC118860
0.6727 Remote Similarity NPC214797
0.6703 Remote Similarity NPC25908
0.6703 Remote Similarity NPC115719
0.6703 Remote Similarity NPC142759
0.6703 Remote Similarity NPC473437
0.6703 Remote Similarity NPC141346
0.6703 Remote Similarity NPC124289
0.6701 Remote Similarity NPC304558
0.6701 Remote Similarity NPC187661
0.67 Remote Similarity NPC293001
0.67 Remote Similarity NPC475881
0.67 Remote Similarity NPC133888
0.67 Remote Similarity NPC57304
0.67 Remote Similarity NPC144629
0.67 Remote Similarity NPC35959
0.67 Remote Similarity NPC29821
0.67 Remote Similarity NPC63193
0.67 Remote Similarity NPC70251
0.67 Remote Similarity NPC171360
0.6699 Remote Similarity NPC161493
0.6698 Remote Similarity NPC475871
0.6698 Remote Similarity NPC87927
0.6698 Remote Similarity NPC475945
0.6697 Remote Similarity NPC59489
0.6697 Remote Similarity NPC139838
0.6667 Remote Similarity NPC477513
0.6667 Remote Similarity NPC474742
0.6667 Remote Similarity NPC471933
0.6667 Remote Similarity NPC213698
0.6667 Remote Similarity NPC163963
0.6667 Remote Similarity NPC289148
0.6667 Remote Similarity NPC470191
0.6667 Remote Similarity NPC470192
0.6667 Remote Similarity NPC206079
0.6667 Remote Similarity NPC475659
0.6667 Remote Similarity NPC475099
0.6667 Remote Similarity NPC474951
0.6667 Remote Similarity NPC173926
0.6667 Remote Similarity NPC80999
0.6667 Remote Similarity NPC170487
0.6667 Remote Similarity NPC40608
0.6667 Remote Similarity NPC170120

  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 NPC315911 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
0.6635 Remote Similarity NPD5696 Approved
0.6514 Remote Similarity NPD7899 Clinical (unspecified phase)
0.65 Remote Similarity NPD1695 Approved
0.6429 Remote Similarity NPD6650 Approved
0.6429 Remote Similarity NPD6649 Approved
0.641 Remote Similarity NPD6319 Approved
0.6396 Remote Similarity NPD6373 Approved
0.6396 Remote Similarity NPD6372 Approved
0.6364 Remote Similarity NPD5786 Approved
0.6364 Remote Similarity NPD5697 Approved
0.6354 Remote Similarity NPD5369 Approved
0.6346 Remote Similarity NPD5695 Phase 3
0.6339 Remote Similarity NPD6371 Approved
0.6306 Remote Similarity NPD6899 Approved
0.6306 Remote Similarity NPD6881 Approved
0.6289 Remote Similarity NPD6435 Approved
0.6273 Remote Similarity NPD5739 Approved
0.6273 Remote Similarity NPD6402 Approved
0.6273 Remote Similarity NPD7128 Approved
0.6273 Remote Similarity NPD6008 Approved
0.6273 Remote Similarity NPD6675 Approved
0.625 Remote Similarity NPD6012 Approved
0.625 Remote Similarity NPD5282 Discontinued
0.625 Remote Similarity NPD6014 Approved
0.625 Remote Similarity NPD6013 Approved
0.6226 Remote Similarity NPD6083 Phase 2
0.6226 Remote Similarity NPD6084 Phase 2
0.6216 Remote Similarity NPD5701 Approved
0.6204 Remote Similarity NPD1700 Approved
0.6198 Remote Similarity NPD7492 Approved
0.6195 Remote Similarity NPD7290 Approved
0.6195 Remote Similarity NPD6883 Approved
0.6195 Remote Similarity NPD7102 Approved
0.619 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6161 Remote Similarity NPD7320 Approved
0.6161 Remote Similarity NPD6011 Approved
0.6148 Remote Similarity NPD6616 Approved
0.614 Remote Similarity NPD6847 Approved
0.614 Remote Similarity NPD6869 Approved
0.614 Remote Similarity NPD8130 Phase 1
0.614 Remote Similarity NPD6617 Approved
0.6134 Remote Similarity NPD6054 Approved
0.61 Remote Similarity NPD5363 Approved
0.61 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6098 Remote Similarity NPD9298 Approved
0.6098 Remote Similarity NPD7078 Approved
0.6087 Remote Similarity NPD6882 Approved
0.6087 Remote Similarity NPD8297 Approved
0.6083 Remote Similarity NPD6016 Approved
0.6083 Remote Similarity NPD6015 Approved
0.6082 Remote Similarity NPD5368 Approved
0.6048 Remote Similarity NPD7736 Approved
0.6038 Remote Similarity NPD4629 Approved
0.6038 Remote Similarity NPD5210 Approved
0.6034 Remote Similarity NPD4632 Approved
0.6033 Remote Similarity NPD5988 Approved
0.6033 Remote Similarity NPD6370 Approved
0.6019 Remote Similarity NPD6904 Approved
0.6019 Remote Similarity NPD6673 Approved
0.6019 Remote Similarity NPD6080 Approved
0.6017 Remote Similarity NPD6009 Approved
0.6 Remote Similarity NPD6059 Approved
0.5984 Remote Similarity NPD7604 Phase 2
0.5968 Remote Similarity NPD8293 Discontinued
0.5962 Remote Similarity NPD5785 Approved
0.5962 Remote Similarity NPD5692 Phase 3
0.596 Remote Similarity NPD4800 Clinical (unspecified phase)
0.596 Remote Similarity NPD4270 Approved
0.596 Remote Similarity NPD4269 Approved
0.595 Remote Similarity NPD5983 Phase 2
0.5948 Remote Similarity NPD6053 Discontinued
0.5932 Remote Similarity NPD6274 Approved
0.5918 Remote Similarity NPD4252 Approved
0.5913 Remote Similarity NPD4634 Approved
0.5905 Remote Similarity NPD5284 Approved
0.5905 Remote Similarity NPD5694 Approved
0.5905 Remote Similarity NPD5281 Approved
0.5905 Remote Similarity NPD6050 Approved
0.5905 Remote Similarity NPD5693 Phase 1
0.5893 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5893 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4249 Approved
0.5882 Remote Similarity NPD6098 Approved
0.5862 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5849 Remote Similarity NPD6399 Phase 3
0.5825 Remote Similarity NPD4250 Approved
0.5825 Remote Similarity NPD4251 Approved
0.5818 Remote Similarity NPD4696 Approved
0.5818 Remote Similarity NPD5286 Approved
0.5818 Remote Similarity NPD5285 Approved
0.5789 Remote Similarity NPD6614 Approved
0.5785 Remote Similarity NPD7100 Approved
0.5785 Remote Similarity NPD7101 Approved
0.578 Remote Similarity NPD4755 Approved
0.576 Remote Similarity NPD6336 Discontinued
0.5758 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5755 Remote Similarity NPD7983 Approved
0.575 Remote Similarity NPD6317 Approved
0.5743 Remote Similarity NPD5362 Discontinued
0.5728 Remote Similarity NPD5690 Phase 2
0.5714 Remote Similarity NPD4802 Phase 2
0.5714 Remote Similarity NPD4633 Approved
0.5714 Remote Similarity NPD5225 Approved
0.5714 Remote Similarity NPD5224 Approved
0.5714 Remote Similarity NPD4753 Phase 2
0.5714 Remote Similarity NPD4238 Approved
0.5714 Remote Similarity NPD5226 Approved
0.5714 Remote Similarity NPD5211 Phase 2
0.5702 Remote Similarity NPD6314 Approved
0.5702 Remote Similarity NPD6313 Approved
0.5702 Remote Similarity NPD6335 Approved
0.5701 Remote Similarity NPD5779 Approved
0.5701 Remote Similarity NPD5778 Approved
0.5686 Remote Similarity NPD4197 Approved
0.5676 Remote Similarity NPD4700 Approved
0.5664 Remote Similarity NPD5174 Approved
0.5664 Remote Similarity NPD5175 Approved
0.566 Remote Similarity NPD6698 Approved
0.566 Remote Similarity NPD46 Approved
0.5636 Remote Similarity NPD5959 Approved
0.5631 Remote Similarity NPD5329 Approved
0.5625 Remote Similarity NPD5223 Approved
0.562 Remote Similarity NPD7115 Discovery
0.5619 Remote Similarity NPD6672 Approved
0.5619 Remote Similarity NPD5737 Approved
0.5614 Remote Similarity NPD5141 Approved
0.5607 Remote Similarity NPD8034 Phase 2
0.5607 Remote Similarity NPD8035 Phase 2
0.5603 Remote Similarity NPD5345 Clinical (unspecified phase)
0.56 Remote Similarity NPD4820 Approved
0.56 Remote Similarity NPD4819 Approved
0.56 Remote Similarity NPD4821 Approved
0.56 Remote Similarity NPD4822 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