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: NPC314270

*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. 100000.0 nM PMID[482645]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 93972.33 nM PMID[482645]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 6698.85 nM PMID[482645]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 62805.84 nM PMID[482645]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 39536.66 nM PMID[482645]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 53579.67 nM PMID[482645]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 51050.5 nM PMID[482645]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 63826.35 nM PMID[482645]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 41975.9 nM PMID[482645]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 70631.76 nM PMID[482645]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 50699.07 nM PMID[482645]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 90782.05 nM PMID[482645]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 74301.91 nM PMID[482645]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 51641.64 nM PMID[482645]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 49545.02 nM PMID[482645]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 82224.26 nM PMID[482645]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 58344.51 nM PMID[482645]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 31260.79 nM PMID[482645]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 50003.45 nM PMID[482645]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 71944.9 nM PMID[482645]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 63095.73 nM PMID[482645]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 44360.86 nM PMID[482645]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 27101.92 nM PMID[482645]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 29716.66 nM PMID[482645]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 42169.65 nM PMID[482645]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 100000.0 nM PMID[482645]

☑ 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 NPC314270 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
0.8169 Intermediate Similarity NPC315804
0.8169 Intermediate Similarity NPC313804
0.7991 Intermediate Similarity NPC244536
0.793 Intermediate Similarity NPC316224
0.7909 Intermediate Similarity NPC186351
0.782 Intermediate Similarity NPC316403
0.7678 Intermediate Similarity NPC317572
0.7624 Intermediate Similarity NPC320394
0.75 Intermediate Similarity NPC323752
0.7451 Intermediate Similarity NPC207851
0.7397 Intermediate Similarity NPC292517
0.7364 Intermediate Similarity NPC317752
0.7361 Intermediate Similarity NPC472287
0.7361 Intermediate Similarity NPC472286
0.735 Intermediate Similarity NPC253810
0.7339 Intermediate Similarity NPC472752
0.7333 Intermediate Similarity NPC472435
0.7318 Intermediate Similarity NPC318299
0.7314 Intermediate Similarity NPC472436
0.7304 Intermediate Similarity NPC52831
0.7304 Intermediate Similarity NPC325705
0.7297 Intermediate Similarity NPC30570
0.7273 Intermediate Similarity NPC220852
0.7273 Intermediate Similarity NPC263439
0.7269 Intermediate Similarity NPC125597
0.7265 Intermediate Similarity NPC162812
0.7264 Intermediate Similarity NPC109922
0.7253 Intermediate Similarity NPC477587
0.7253 Intermediate Similarity NPC477589
0.7248 Intermediate Similarity NPC193238
0.7245 Intermediate Similarity NPC116573
0.7243 Intermediate Similarity NPC50997
0.7243 Intermediate Similarity NPC160127
0.7243 Intermediate Similarity NPC123395
0.7237 Intermediate Similarity NPC24370
0.7237 Intermediate Similarity NPC319232
0.7235 Intermediate Similarity NPC329708
0.7235 Intermediate Similarity NPC264166
0.7235 Intermediate Similarity NPC274291
0.7235 Intermediate Similarity NPC165349
0.7235 Intermediate Similarity NPC47059
0.7235 Intermediate Similarity NPC118832
0.7224 Intermediate Similarity NPC328928
0.7224 Intermediate Similarity NPC471978
0.722 Intermediate Similarity NPC207531
0.7216 Intermediate Similarity NPC284348
0.7213 Intermediate Similarity NPC473833
0.7191 Intermediate Similarity NPC477588
0.7191 Intermediate Similarity NPC477586
0.7191 Intermediate Similarity NPC477590
0.7191 Intermediate Similarity NPC477585
0.719 Intermediate Similarity NPC475301
0.719 Intermediate Similarity NPC3715
0.719 Intermediate Similarity NPC326930
0.7179 Intermediate Similarity NPC285343
0.717 Intermediate Similarity NPC226202
0.717 Intermediate Similarity NPC230403
0.7169 Intermediate Similarity NPC88008
0.7168 Intermediate Similarity NPC54066
0.7167 Intermediate Similarity NPC35208
0.7167 Intermediate Similarity NPC327769
0.7162 Intermediate Similarity NPC473506
0.7162 Intermediate Similarity NPC111732
0.7157 Intermediate Similarity NPC269919
0.7157 Intermediate Similarity NPC132680
0.7156 Intermediate Similarity NPC114974
0.7156 Intermediate Similarity NPC319556
0.7156 Intermediate Similarity NPC472259
0.715 Intermediate Similarity NPC471178
0.7137 Intermediate Similarity NPC2395
0.7137 Intermediate Similarity NPC473317
0.7136 Intermediate Similarity NPC135950
0.713 Intermediate Similarity NPC316181
0.713 Intermediate Similarity NPC151781
0.713 Intermediate Similarity NPC74562
0.7129 Intermediate Similarity NPC194040
0.7124 Intermediate Similarity NPC237702
0.7123 Intermediate Similarity NPC317373
0.7118 Intermediate Similarity NPC475137
0.7118 Intermediate Similarity NPC475498
0.7116 Intermediate Similarity NPC472284
0.7115 Intermediate Similarity NPC477392
0.7115 Intermediate Similarity NPC315934
0.7114 Intermediate Similarity NPC41717
0.7105 Intermediate Similarity NPC478141
0.7105 Intermediate Similarity NPC477911
0.7105 Intermediate Similarity NPC216612
0.7101 Intermediate Similarity NPC219963
0.71 Intermediate Similarity NPC475644
0.71 Intermediate Similarity NPC475362
0.71 Intermediate Similarity NPC471977
0.71 Intermediate Similarity NPC470486
0.71 Intermediate Similarity NPC471190
0.7097 Intermediate Similarity NPC328559
0.7095 Intermediate Similarity NPC328798
0.7095 Intermediate Similarity NPC325775
0.7095 Intermediate Similarity NPC36498
0.7094 Intermediate Similarity NPC182222
0.7091 Intermediate Similarity NPC156044
0.709 Intermediate Similarity NPC13603
0.7085 Intermediate Similarity NPC476467
0.7083 Intermediate Similarity NPC103361
0.7082 Intermediate Similarity NPC320324
0.7082 Intermediate Similarity NPC319880
0.7082 Intermediate Similarity NPC244839
0.7078 Intermediate Similarity NPC327592
0.7078 Intermediate Similarity NPC289086
0.7075 Intermediate Similarity NPC127647
0.7074 Intermediate Similarity NPC76565
0.7073 Intermediate Similarity NPC194724
0.7068 Intermediate Similarity NPC471979
0.7066 Intermediate Similarity NPC316110
0.7066 Intermediate Similarity NPC315893
0.7066 Intermediate Similarity NPC313587
0.7062 Intermediate Similarity NPC183805
0.7062 Intermediate Similarity NPC257142
0.7056 Intermediate Similarity NPC475600
0.7056 Intermediate Similarity NPC146824
0.7056 Intermediate Similarity NPC63562
0.7056 Intermediate Similarity NPC20593
0.7056 Intermediate Similarity NPC476110
0.7056 Intermediate Similarity NPC475631
0.7056 Intermediate Similarity NPC87152
0.705 Intermediate Similarity NPC124542
0.705 Intermediate Similarity NPC471177
0.705 Intermediate Similarity NPC59779
0.7049 Intermediate Similarity NPC85879
0.7049 Intermediate Similarity NPC53255
0.7046 Intermediate Similarity NPC253482
0.7043 Intermediate Similarity NPC233727
0.7043 Intermediate Similarity NPC235885
0.7042 Intermediate Similarity NPC56170
0.7039 Intermediate Similarity NPC477906
0.7039 Intermediate Similarity NPC473689
0.7039 Intermediate Similarity NPC292416
0.7034 Intermediate Similarity NPC15801
0.7018 Intermediate Similarity NPC155792
0.7018 Intermediate Similarity NPC128115
0.7018 Intermediate Similarity NPC32451
0.7013 Intermediate Similarity NPC148860
0.7009 Intermediate Similarity NPC30456
0.7009 Intermediate Similarity NPC472098
0.7009 Intermediate Similarity NPC289786
0.7008 Intermediate Similarity NPC314882
0.7004 Intermediate Similarity NPC474183
0.7004 Intermediate Similarity NPC187494
0.7 Intermediate Similarity NPC63338
0.7 Intermediate Similarity NPC472434
0.7 Intermediate Similarity NPC25442
0.7 Intermediate Similarity NPC20249
0.7 Intermediate Similarity NPC12944
0.7 Intermediate Similarity NPC322976
0.7 Intermediate Similarity NPC324203
0.6992 Remote Similarity NPC38959
0.6992 Remote Similarity NPC327904
0.6991 Remote Similarity NPC90229
0.6991 Remote Similarity NPC477910
0.699 Remote Similarity NPC150048
0.699 Remote Similarity NPC203754
0.6987 Remote Similarity NPC477912
0.6986 Remote Similarity NPC476874
0.6986 Remote Similarity NPC328318
0.6986 Remote Similarity NPC328596
0.6981 Remote Similarity NPC182814
0.6981 Remote Similarity NPC44354
0.6979 Remote Similarity NPC323198
0.6978 Remote Similarity NPC236668
0.6977 Remote Similarity NPC146724
0.6974 Remote Similarity NPC472555
0.6972 Remote Similarity NPC315491
0.6972 Remote Similarity NPC45459
0.6972 Remote Similarity NPC79223
0.697 Remote Similarity NPC473850
0.697 Remote Similarity NPC477902
0.6968 Remote Similarity NPC309498
0.6966 Remote Similarity NPC150698
0.6966 Remote Similarity NPC96801
0.6966 Remote Similarity NPC475596
0.6966 Remote Similarity NPC300114
0.6966 Remote Similarity NPC475303
0.6962 Remote Similarity NPC28945
0.6961 Remote Similarity NPC473764
0.6961 Remote Similarity NPC314940
0.696 Remote Similarity NPC206343
0.696 Remote Similarity NPC477908
0.6959 Remote Similarity NPC149708
0.6958 Remote Similarity NPC475648
0.6957 Remote Similarity NPC235364
0.6955 Remote Similarity NPC475774
0.6952 Remote Similarity NPC284559
0.6949 Remote Similarity NPC475426
0.6949 Remote Similarity NPC475406
0.6949 Remote Similarity NPC170751
0.6947 Remote Similarity NPC228331
0.6947 Remote Similarity NPC319128
0.6947 Remote Similarity NPC146976
0.6943 Remote Similarity NPC470404
0.6943 Remote Similarity NPC470394
0.6943 Remote Similarity NPC477901
0.6943 Remote Similarity NPC470403

  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 NPC314270 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
0.8056 Intermediate Similarity NPD8356 Approved
0.7991 Intermediate Similarity NPD4086 Phase 1
0.7909 Intermediate Similarity NPD8430 Approved
0.7864 Intermediate Similarity NPD5640 Discontinued
0.766 Intermediate Similarity NPD8370 Discontinued
0.7636 Intermediate Similarity NPD8479 Phase 2
0.761 Intermediate Similarity NPD8063 Discontinued
0.7453 Intermediate Similarity NPD4396 Clinical (unspecified phase)
0.7449 Intermediate Similarity NPD5088 Discontinued
0.7416 Intermediate Similarity NPD4529 Approved
0.7416 Intermediate Similarity NPD4526 Approved
0.7416 Intermediate Similarity NPD4528 Approved
0.7368 Intermediate Similarity NPD5317 Clinical (unspecified phase)
0.7366 Intermediate Similarity NPD6298 Discontinued
0.7356 Intermediate Similarity NPD5316 Approved
0.7352 Intermediate Similarity NPD3779 Clinical (unspecified phase)
0.735 Intermediate Similarity NPD2123 Phase 3
0.7346 Intermediate Similarity NPD3478 Clinical (unspecified phase)
0.7346 Intermediate Similarity NPD3477 Phase 2
0.7318 Intermediate Similarity NPD7069 Discontinued
0.7315 Intermediate Similarity NPD3946 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD9510 Approved
0.7273 Intermediate Similarity NPD1213 Phase 3
0.7265 Intermediate Similarity NPD7885 Phase 2
0.7265 Intermediate Similarity NPD7886 Phase 2
0.7265 Intermediate Similarity NPD4989 Phase 2
0.7264 Intermediate Similarity NPD7061 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD1033 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD6529 Discontinued
0.726 Intermediate Similarity NPD1034 Phase 3
0.7255 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD6872 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD4035 Approved
0.7235 Intermediate Similarity NPD32 Approved
0.7235 Intermediate Similarity NPD4122 Approved
0.7235 Intermediate Similarity NPD4033 Approved
0.7235 Intermediate Similarity NPD31 Approved
0.7235 Intermediate Similarity NPD4034 Approved
0.7235 Intermediate Similarity NPD4038 Approved
0.7235 Intermediate Similarity NPD4036 Approved
0.7235 Intermediate Similarity NPD4039 Approved
0.7235 Intermediate Similarity NPD4037 Approved
0.723 Intermediate Similarity NPD1229 Phase 2
0.7217 Intermediate Similarity NPD8052 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD6569 Phase 2
0.7195 Intermediate Similarity NPD7703 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD3326 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD8326 Phase 3
0.7188 Intermediate Similarity NPD8327 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD8325 Phase 3
0.7163 Intermediate Similarity NPD4889 Approved
0.7162 Intermediate Similarity NPD7426 Phase 1
0.7157 Intermediate Similarity NPD9382 Approved
0.7157 Intermediate Similarity NPD9383 Approved
0.7155 Intermediate Similarity NPD7031 Phase 1
0.7149 Intermediate Similarity NPD4900 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6477 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5022 Discontinued
0.7122 Intermediate Similarity NPD5751 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD5255 Approved
0.7117 Intermediate Similarity NPD4131 Phase 3
0.7098 Intermediate Similarity NPD4897 Phase 2
0.7095 Intermediate Similarity NPD9364 Phase 2
0.7095 Intermediate Similarity NPD8101 Phase 3
0.7095 Intermediate Similarity NPD9363 Approved
0.7095 Intermediate Similarity NPD6525 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD2581 Approved
0.7071 Intermediate Similarity NPD2582 Approved
0.7061 Intermediate Similarity NPD5147 Discontinued
0.7059 Intermediate Similarity NPD7467 Discontinued
0.7056 Intermediate Similarity NPD6553 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD4375 Approved
0.7042 Intermediate Similarity NPD8468 Phase 2
0.7039 Intermediate Similarity NPD6641 Approved
0.7039 Intermediate Similarity NPD6642 Approved
0.7035 Intermediate Similarity NPD604 Clinical (unspecified phase)
0.7028 Intermediate Similarity NPD3321 Discontinued
0.7028 Intermediate Similarity NPD4081 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD5512 Phase 3
0.7022 Intermediate Similarity NPD4667 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD7807 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD7797 Approved
0.7009 Intermediate Similarity NPD7796 Approved
0.7004 Intermediate Similarity NPD6568 Discontinued
0.7 Intermediate Similarity NPD9398 Clinical (unspecified phase)
0.6996 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6992 Remote Similarity NPD3006 Discontinued
0.6992 Remote Similarity NPD4454 Phase 2
0.6978 Remote Similarity NPD3795 Approved
0.6978 Remote Similarity NPD3794 Approved
0.6975 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6974 Remote Similarity NPD7203 Clinical (unspecified phase)
0.6972 Remote Similarity NPD484 Approved
0.6971 Remote Similarity NPD8100 Phase 3
0.6968 Remote Similarity NPD7001 Phase 3
0.6968 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6961 Remote Similarity NPD5319 Approved
0.6961 Remote Similarity NPD5320 Approved
0.6957 Remote Similarity NPD6159 Phase 2
0.6955 Remote Similarity NPD5513 Phase 2
0.6947 Remote Similarity NPD5149 Phase 2
0.6947 Remote Similarity NPD7538 Clinical (unspecified phase)
0.6947 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6942 Remote Similarity NPD6276 Discontinued
0.694 Remote Similarity NPD7603 Discontinued
0.694 Remote Similarity NPD8289 Discontinued
0.6933 Remote Similarity NPD5866 Approved
0.6931 Remote Similarity NPD863 Approved
0.6931 Remote Similarity NPD862 Approved
0.6931 Remote Similarity NPD861 Approved
0.693 Remote Similarity NPD4429 Discontinued
0.6923 Remote Similarity NPD2831 Approved
0.6916 Remote Similarity NPD5612 Discontinued
0.6913 Remote Similarity NPD5506 Approved
0.6913 Remote Similarity NPD5507 Approved
0.6912 Remote Similarity NPD5003 Discontinued
0.691 Remote Similarity NPD7268 Clinical (unspecified phase)
0.69 Remote Similarity NPD4671 Clinical (unspecified phase)
0.69 Remote Similarity NPD4670 Clinical (unspecified phase)
0.69 Remote Similarity NPD4669 Clinical (unspecified phase)
0.6898 Remote Similarity NPD3396 Approved
0.6898 Remote Similarity NPD3395 Approved
0.6897 Remote Similarity NPD926 Approved
0.6897 Remote Similarity NPD925 Approved
0.6892 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6889 Remote Similarity NPD7470 Discontinued
0.6887 Remote Similarity NPD5256 Discontinued
0.6884 Remote Similarity NPD6665 Discontinued
0.6884 Remote Similarity NPD3924 Approved
0.6884 Remote Similarity NPD3922 Approved
0.6884 Remote Similarity NPD3921 Approved
0.6884 Remote Similarity NPD3923 Approved
0.6881 Remote Similarity NPD53 Approved
0.6881 Remote Similarity NPD7778 Approved
0.6881 Remote Similarity NPD7777 Approved
0.6878 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6869 Remote Similarity NPD9706 Clinical (unspecified phase)
0.6867 Remote Similarity NPD3263 Phase 3
0.6862 Remote Similarity NPD6825 Phase 1
0.686 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6857 Remote Similarity NPD9362 Approved
0.6856 Remote Similarity NPD5948 Phase 2
0.6856 Remote Similarity NPD3354 Phase 2
0.6856 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6856 Remote Similarity NPD7395 Discontinued
0.6851 Remote Similarity NPD1659 Phase 1
0.6847 Remote Similarity NPD7396 Approved
0.6847 Remote Similarity NPD7712 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6716 Phase 1
0.6844 Remote Similarity NPD6262 Clinical (unspecified phase)
0.6842 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6842 Remote Similarity NPD8247 Approved
0.6842 Remote Similarity NPD8246 Approved
0.6835 Remote Similarity NPD2952 Discontinued
0.6835 Remote Similarity NPD7558 Phase 2
0.6833 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6832 Remote Similarity NPD2511 Approved
0.683 Remote Similarity NPD2509 Approved
0.683 Remote Similarity NPD2510 Approved
0.6824 Remote Similarity NPD5922 Phase 3
0.6824 Remote Similarity NPD3925 Approved
0.6822 Remote Similarity NPD7234 Approved
0.6822 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6822 Remote Similarity NPD7233 Approved
0.682 Remote Similarity NPD4427 Phase 2
0.6814 Remote Similarity NPD5416 Discontinued
0.6812 Remote Similarity NPD2077 Approved
0.6812 Remote Similarity NPD2076 Approved
0.681 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6798 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6794 Remote Similarity NPD1032 Phase 2
0.6792 Remote Similarity NPD5083 Clinical (unspecified phase)
0.6792 Remote Similarity NPD1096 Discontinued
0.6791 Remote Similarity NPD2565 Phase 2
0.6791 Remote Similarity NPD2564 Approved
0.6789 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6789 Remote Similarity NPD6550 Discontinued
0.6786 Remote Similarity NPD1392 Approved
0.6786 Remote Similarity NPD5429 Discontinued
0.6783 Remote Similarity NPD5632 Approved
0.678 Remote Similarity NPD425 Approved
0.678 Remote Similarity NPD5801 Clinical (unspecified phase)
0.678 Remote Similarity NPD424 Approved
0.6779 Remote Similarity NPD158 Discontinued
0.6779 Remote Similarity NPD9690 Approved
0.6777 Remote Similarity NPD3386 Phase 2
0.6777 Remote Similarity NPD7414 Clinical (unspecified phase)
0.6777 Remote Similarity NPD1483 Discontinued
0.6774 Remote Similarity NPD6361 Phase 2
0.6773 Remote Similarity NPD2175 Phase 3
0.6773 Remote Similarity NPD2176 Approved
0.6773 Remote Similarity NPD2177 Approved
0.6769 Remote Similarity NPD3393 Approved
0.6769 Remote Similarity NPD3394 Approved
0.6769 Remote Similarity NPD3389 Approved
0.6765 Remote Similarity NPD4373 Phase 2
0.6763 Remote Similarity NPD6739 Clinical (unspecified phase)
0.6762 Remote Similarity NPD1620 Clinical (unspecified phase)
0.6759 Remote Similarity NPD4148 Approved
0.6756 Remote Similarity NPD6366 Clinical (unspecified phase)

  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