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: NPC314596

*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. 0.01 nM PMID[476121]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 0.1358 nM PMID[476121]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 0.04395 nM PMID[476121]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 0.5572 nM PMID[476121]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 0.7328 nM PMID[476121]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 0.06855 nM PMID[476121]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 0.5309 nM PMID[476121]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 1.122 nM PMID[476121]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 0.1905 nM PMID[476121]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 0.05794 nM PMID[476121]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 0.1178 nM PMID[476121]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 0.04102 nM PMID[476121]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 0.08954 nM PMID[476121]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 0.227 nM PMID[476121]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 0.06166 nM PMID[476121]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 0.1972 nM PMID[476121]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 2.754 nM PMID[476121]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 0.0826 nM PMID[476121]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 0.271 nM PMID[476121]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 0.4188 nM PMID[476121]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 0.04178 nM PMID[476121]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 0.5875 nM PMID[476121]
NPT168 Cell Line P388 Mus musculus GI50 n.a. 2.5 nM PMID[476121]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 0.1102 nM PMID[476121]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 4.446 nM PMID[476121]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 0.1396 nM PMID[476121]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 0.01542 nM PMID[476121]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 0.025 nM PMID[476121]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 0.02489 nM PMID[476121]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 0.06516 nM PMID[476121]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 0.227 nM PMID[476121]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 0.1 nM PMID[476121]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 0.1803 nM PMID[476121]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 0.2148 nM PMID[476121]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 0.06427 nM PMID[476121]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 0.09226 nM PMID[476121]
NPT552 Cell Line P388/ADR Mus musculus GI50 n.a. 2.5 nM PMID[476121]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 0.05458 nM PMID[476121]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 0.9506 nM PMID[476121]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 0.04677 nM PMID[476121]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 0.1614 nM PMID[476121]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 0.3491 nM PMID[476121]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 0.1291 nM PMID[476121]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 0.1164 nM PMID[476121]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 0.1746 nM PMID[476121]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 4.446 nM PMID[476121]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 0.09528 nM PMID[476121]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 0.104 nM PMID[476121]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 0.6902 nM PMID[476121]
NPT738 Cell Line SN12K1 Homo sapiens GI50 n.a. 2.5 nM PMID[476121]

☑ 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 NPC314596 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
0.9727 High Similarity NPC316164
0.9519 High Similarity NPC314946
0.8693 High Similarity NPC315253
0.8367 Intermediate Similarity NPC313274
0.8131 Intermediate Similarity NPC42286
0.8109 Intermediate Similarity NPC314941
0.8041 Intermediate Similarity NPC329790
0.799 Intermediate Similarity NPC316412
0.799 Intermediate Similarity NPC208069
0.799 Intermediate Similarity NPC315351
0.799 Intermediate Similarity NPC315889
0.794 Intermediate Similarity NPC204580
0.7927 Intermediate Similarity NPC46958
0.791 Intermediate Similarity NPC314738
0.791 Intermediate Similarity NPC261012
0.791 Intermediate Similarity NPC109403
0.79 Intermediate Similarity NPC83019
0.7835 Intermediate Similarity NPC475246
0.782 Intermediate Similarity NPC313582
0.7817 Intermediate Similarity NPC469437
0.7806 Intermediate Similarity NPC477860
0.7806 Intermediate Similarity NPC475161
0.7804 Intermediate Similarity NPC252156
0.7801 Intermediate Similarity NPC129578
0.7801 Intermediate Similarity NPC225419
0.7784 Intermediate Similarity NPC3718
0.7778 Intermediate Similarity NPC87583
0.7772 Intermediate Similarity NPC76128
0.7772 Intermediate Similarity NPC30432
0.7772 Intermediate Similarity NPC271385
0.7772 Intermediate Similarity NPC111536
0.7772 Intermediate Similarity NPC5029
0.7766 Intermediate Similarity NPC313452
0.7749 Intermediate Similarity NPC178173
0.7744 Intermediate Similarity NPC289876
0.7744 Intermediate Similarity NPC475233
0.7732 Intermediate Similarity NPC154986
0.7732 Intermediate Similarity NPC213052
0.7732 Intermediate Similarity NPC472054
0.7732 Intermediate Similarity NPC203751
0.7716 Intermediate Similarity NPC315221
0.7708 Intermediate Similarity NPC470341
0.7708 Intermediate Similarity NPC234497
0.7708 Intermediate Similarity NPC474024
0.7708 Intermediate Similarity NPC472058
0.7708 Intermediate Similarity NPC105414
0.7708 Intermediate Similarity NPC324522
0.7692 Intermediate Similarity NPC68381
0.7673 Intermediate Similarity NPC314459
0.7673 Intermediate Similarity NPC470199
0.7672 Intermediate Similarity NPC470810
0.7665 Intermediate Similarity NPC58538
0.7665 Intermediate Similarity NPC153578
0.7665 Intermediate Similarity NPC277710
0.7665 Intermediate Similarity NPC299149
0.7665 Intermediate Similarity NPC114257
0.7664 Intermediate Similarity NPC170101
0.7662 Intermediate Similarity NPC314672
0.7653 Intermediate Similarity NPC82056
0.7653 Intermediate Similarity NPC102053
0.7641 Intermediate Similarity NPC98776
0.7641 Intermediate Similarity NPC309692
0.7641 Intermediate Similarity NPC85368
0.7641 Intermediate Similarity NPC199357
0.7632 Intermediate Similarity NPC3629
0.7632 Intermediate Similarity NPC472261
0.7629 Intermediate Similarity NPC313304
0.7626 Intermediate Similarity NPC197357
0.7626 Intermediate Similarity NPC85316
0.7617 Intermediate Similarity NPC63470
0.7617 Intermediate Similarity NPC76647
0.7617 Intermediate Similarity NPC218226
0.7614 Intermediate Similarity NPC477682
0.7614 Intermediate Similarity NPC477683
0.7614 Intermediate Similarity NPC207467
0.7606 Intermediate Similarity NPC478046
0.7606 Intermediate Similarity NPC328856
0.7606 Intermediate Similarity NPC180210
0.7606 Intermediate Similarity NPC478027
0.7606 Intermediate Similarity NPC314914
0.7606 Intermediate Similarity NPC478047
0.7606 Intermediate Similarity NPC321226
0.7604 Intermediate Similarity NPC472049
0.7604 Intermediate Similarity NPC469664
0.7604 Intermediate Similarity NPC472057
0.7604 Intermediate Similarity NPC472051
0.7602 Intermediate Similarity NPC63105
0.7602 Intermediate Similarity NPC474345
0.7602 Intermediate Similarity NPC477992
0.7602 Intermediate Similarity NPC477991
0.7602 Intermediate Similarity NPC294149
0.7602 Intermediate Similarity NPC70862
0.7598 Intermediate Similarity NPC470198
0.7598 Intermediate Similarity NPC470200
0.7598 Intermediate Similarity NPC282474
0.7598 Intermediate Similarity NPC316274
0.7598 Intermediate Similarity NPC470195
0.7598 Intermediate Similarity NPC470193
0.7598 Intermediate Similarity NPC470197
0.7598 Intermediate Similarity NPC470196
0.7598 Intermediate Similarity NPC470194
0.7594 Intermediate Similarity NPC469405
0.7594 Intermediate Similarity NPC214632
0.7592 Intermediate Similarity NPC146837
0.7592 Intermediate Similarity NPC212099
0.7592 Intermediate Similarity NPC478229
0.7592 Intermediate Similarity NPC278329
0.7592 Intermediate Similarity NPC473961
0.7592 Intermediate Similarity NPC101116
0.759 Intermediate Similarity NPC473113
0.7579 Intermediate Similarity NPC471976
0.7577 Intermediate Similarity NPC222455
0.7577 Intermediate Similarity NPC102810
0.7577 Intermediate Similarity NPC259905
0.7576 Intermediate Similarity NPC212290
0.7576 Intermediate Similarity NPC245059
0.7576 Intermediate Similarity NPC72783
0.7576 Intermediate Similarity NPC473785
0.7576 Intermediate Similarity NPC84494
0.757 Intermediate Similarity NPC316368
0.757 Intermediate Similarity NPC284236
0.7565 Intermediate Similarity NPC43319
0.7565 Intermediate Similarity NPC469394
0.7565 Intermediate Similarity NPC272502
0.7563 Intermediate Similarity NPC324220
0.7563 Intermediate Similarity NPC312630
0.7559 Intermediate Similarity NPC478048
0.7559 Intermediate Similarity NPC38964
0.7553 Intermediate Similarity NPC477958
0.7551 Intermediate Similarity NPC469393
0.755 Intermediate Similarity NPC292706
0.755 Intermediate Similarity NPC224557
0.754 Intermediate Similarity NPC40356
0.754 Intermediate Similarity NPC154683
0.7539 Intermediate Similarity NPC478222
0.7538 Intermediate Similarity NPC164047
0.7538 Intermediate Similarity NPC298778
0.7538 Intermediate Similarity NPC478021
0.7538 Intermediate Similarity NPC470448
0.7538 Intermediate Similarity NPC470452
0.7538 Intermediate Similarity NPC470453
0.7538 Intermediate Similarity NPC241874
0.7526 Intermediate Similarity NPC477154
0.7526 Intermediate Similarity NPC6588
0.7526 Intermediate Similarity NPC117854
0.7526 Intermediate Similarity NPC103633
0.7526 Intermediate Similarity NPC472622
0.7525 Intermediate Similarity NPC476210
0.7525 Intermediate Similarity NPC476199
0.7513 Intermediate Similarity NPC178281
0.7513 Intermediate Similarity NPC146803
0.7513 Intermediate Similarity NPC78492
0.7513 Intermediate Similarity NPC223735
0.7513 Intermediate Similarity NPC478026
0.7513 Intermediate Similarity NPC208152
0.7513 Intermediate Similarity NPC478223
0.7513 Intermediate Similarity NPC478020
0.7513 Intermediate Similarity NPC293319
0.7513 Intermediate Similarity NPC307754
0.7513 Intermediate Similarity NPC478022
0.7512 Intermediate Similarity NPC475352
0.7512 Intermediate Similarity NPC241847
0.7512 Intermediate Similarity NPC314687
0.7512 Intermediate Similarity NPC475220
0.7512 Intermediate Similarity NPC229817
0.7512 Intermediate Similarity NPC221140
0.7512 Intermediate Similarity NPC473686
0.75 Intermediate Similarity NPC315914
0.75 Intermediate Similarity NPC150977
0.75 Intermediate Similarity NPC109594
0.75 Intermediate Similarity NPC293227
0.75 Intermediate Similarity NPC472583
0.75 Intermediate Similarity NPC183441
0.75 Intermediate Similarity NPC223701
0.75 Intermediate Similarity NPC326592
0.75 Intermediate Similarity NPC473631
0.75 Intermediate Similarity NPC473717
0.75 Intermediate Similarity NPC112701
0.75 Intermediate Similarity NPC315619
0.75 Intermediate Similarity NPC472059
0.75 Intermediate Similarity NPC472620
0.75 Intermediate Similarity NPC7989
0.75 Intermediate Similarity NPC472402
0.75 Intermediate Similarity NPC294501
0.75 Intermediate Similarity NPC475662
0.75 Intermediate Similarity NPC15374
0.7488 Intermediate Similarity NPC131405
0.7488 Intermediate Similarity NPC244191
0.7488 Intermediate Similarity NPC264938
0.7487 Intermediate Similarity NPC478148
0.7487 Intermediate Similarity NPC246274
0.7487 Intermediate Similarity NPC284495
0.7487 Intermediate Similarity NPC474023
0.7487 Intermediate Similarity NPC474021
0.7487 Intermediate Similarity NPC54903
0.7487 Intermediate Similarity NPC286074
0.7487 Intermediate Similarity NPC175477
0.7487 Intermediate Similarity NPC470569
0.7487 Intermediate Similarity NPC191653
0.7475 Intermediate Similarity NPC105591

  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 NPC314596 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
0.8995 High Similarity NPD8285 Discontinued
0.835 Intermediate Similarity NPD7701 Phase 2
0.8109 Intermediate Similarity NPD8320 Phase 1
0.8109 Intermediate Similarity NPD8319 Approved
0.797 Intermediate Similarity NPD7698 Approved
0.797 Intermediate Similarity NPD7697 Approved
0.797 Intermediate Similarity NPD7696 Phase 3
0.791 Intermediate Similarity NPD6779 Approved
0.791 Intermediate Similarity NPD6780 Approved
0.791 Intermediate Similarity NPD6782 Approved
0.791 Intermediate Similarity NPD6778 Approved
0.791 Intermediate Similarity NPD6776 Approved
0.791 Intermediate Similarity NPD6781 Approved
0.791 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.791 Intermediate Similarity NPD6777 Approved
0.79 Intermediate Similarity NPD7699 Phase 2
0.79 Intermediate Similarity NPD7700 Phase 2
0.7874 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7874 Intermediate Similarity NPD7801 Approved
0.7874 Intermediate Similarity NPD7783 Phase 2
0.7843 Intermediate Similarity NPD7870 Phase 2
0.7843 Intermediate Similarity NPD7871 Phase 2
0.7826 Intermediate Similarity NPD7874 Approved
0.7826 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7805 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7793 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD8151 Discontinued
0.775 Intermediate Similarity NPD6534 Approved
0.775 Intermediate Similarity NPD6535 Approved
0.7745 Intermediate Similarity NPD6823 Phase 2
0.7696 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7696 Intermediate Similarity NPD8059 Phase 3
0.7692 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7539 Intermediate Similarity NPD6959 Discontinued
0.7536 Intermediate Similarity NPD7435 Discontinued
0.7525 Intermediate Similarity NPD6213 Phase 3
0.7525 Intermediate Similarity NPD6212 Phase 3
0.7525 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7512 Intermediate Similarity NPD7930 Approved
0.7488 Intermediate Similarity NPD4360 Phase 2
0.7488 Intermediate Similarity NPD4363 Phase 3
0.7475 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7465 Intermediate Similarity NPD7907 Approved
0.7387 Intermediate Similarity NPD8312 Approved
0.7387 Intermediate Similarity NPD8313 Approved
0.7373 Intermediate Similarity NPD4111 Phase 1
0.7368 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD8150 Discontinued
0.7356 Intermediate Similarity NPD2493 Approved
0.7356 Intermediate Similarity NPD2494 Approved
0.7354 Intermediate Similarity NPD6844 Discontinued
0.7347 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7343 Intermediate Similarity NPD7565 Approved
0.734 Intermediate Similarity NPD4380 Phase 2
0.7333 Intermediate Similarity NPD4582 Approved
0.7333 Intermediate Similarity NPD4583 Approved
0.732 Intermediate Similarity NPD5711 Approved
0.732 Intermediate Similarity NPD5710 Approved
0.731 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD7999 Approved
0.7294 Intermediate Similarity NPD4665 Approved
0.7286 Intermediate Similarity NPD4004 Approved
0.7286 Intermediate Similarity NPD4002 Approved
0.7282 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD4361 Phase 2
0.7277 Intermediate Similarity NPD5038 Approved
0.7277 Intermediate Similarity NPD5037 Approved
0.7273 Intermediate Similarity NPD3450 Approved
0.7273 Intermediate Similarity NPD3452 Approved
0.7264 Intermediate Similarity NPD7584 Approved
0.7246 Intermediate Similarity NPD2974 Approved
0.7246 Intermediate Similarity NPD2975 Approved
0.7246 Intermediate Similarity NPD2973 Approved
0.7245 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7245 Intermediate Similarity NPD6166 Phase 2
0.7245 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD5036 Approved
0.7225 Intermediate Similarity NPD4580 Approved
0.7225 Intermediate Similarity NPD7819 Suspended
0.7211 Intermediate Similarity NPD5889 Approved
0.7211 Intermediate Similarity NPD5890 Approved
0.7196 Intermediate Similarity NPD3226 Approved
0.7195 Intermediate Similarity NPD6997 Phase 2
0.7172 Intermediate Similarity NPD7177 Discontinued
0.7172 Intermediate Similarity NPD3751 Discontinued
0.7158 Intermediate Similarity NPD6585 Discontinued
0.7156 Intermediate Similarity NPD7047 Phase 3
0.7136 Intermediate Similarity NPD7054 Approved
0.7135 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD5676 Approved
0.7123 Intermediate Similarity NPD7497 Discontinued
0.7121 Intermediate Similarity NPD7473 Discontinued
0.7114 Intermediate Similarity NPD7039 Approved
0.7114 Intermediate Similarity NPD7038 Approved
0.7113 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD7075 Discontinued
0.7103 Intermediate Similarity NPD6973 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD7074 Phase 3
0.71 Intermediate Similarity NPD7472 Approved
0.7095 Intermediate Similarity NPD7811 Phase 3
0.7095 Intermediate Similarity NPD7810 Phase 3
0.7087 Intermediate Similarity NPD3808 Clinical (unspecified phase)
0.7085 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD4955 Approved
0.7079 Intermediate Similarity NPD7808 Phase 3
0.7079 Intermediate Similarity NPD5034 Approved
0.7079 Intermediate Similarity NPD5028 Approved
0.7079 Intermediate Similarity NPD36 Approved
0.7079 Intermediate Similarity NPD5026 Approved
0.7079 Intermediate Similarity NPD4954 Approved
0.7074 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD7906 Approved
0.7071 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD7585 Approved
0.7065 Intermediate Similarity NPD3823 Discontinued
0.7056 Intermediate Similarity NPD6232 Discontinued
0.705 Intermediate Similarity NPD5844 Phase 1
0.7043 Intermediate Similarity NPD7048 Phase 3
0.7039 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD7411 Suspended
0.703 Intermediate Similarity NPD5029 Approved
0.703 Intermediate Similarity NPD7251 Discontinued
0.703 Intermediate Similarity NPD5027 Approved
0.703 Intermediate Similarity NPD5030 Phase 2
0.703 Intermediate Similarity NPD5031 Approved
0.7024 Intermediate Similarity NPD3863 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD7583 Approved
0.7016 Intermediate Similarity NPD2651 Approved
0.7016 Intermediate Similarity NPD2649 Approved
0.7014 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD2490 Approved
0.7005 Intermediate Similarity NPD2488 Approved
0.6995 Remote Similarity NPD3057 Approved
0.6995 Remote Similarity NPD1934 Approved
0.698 Remote Similarity NPD7993 Clinical (unspecified phase)
0.698 Remote Similarity NPD6797 Phase 2
0.6974 Remote Similarity NPD4868 Clinical (unspecified phase)
0.697 Remote Similarity NPD3787 Discontinued
0.6968 Remote Similarity NPD8404 Phase 2
0.6967 Remote Similarity NPD4420 Approved
0.6965 Remote Similarity NPD6042 Phase 2
0.6965 Remote Similarity NPD42 Phase 2
0.6961 Remote Similarity NPD5035 Approved
0.6959 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6954 Remote Similarity NPD5494 Approved
0.6952 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6947 Remote Similarity NPD8491 Approved
0.6946 Remote Similarity NPD5039 Approved
0.6946 Remote Similarity NPD6559 Discontinued
0.6931 Remote Similarity NPD4956 Approved
0.6929 Remote Similarity NPD8461 Discontinued
0.6927 Remote Similarity NPD8053 Approved
0.6927 Remote Similarity NPD8054 Approved
0.692 Remote Similarity NPD8366 Approved
0.6916 Remote Similarity NPD3533 Approved
0.6916 Remote Similarity NPD2972 Approved
0.6916 Remote Similarity NPD2491 Approved
0.6916 Remote Similarity NPD5006 Approved
0.6916 Remote Similarity NPD8469 Approved
0.6916 Remote Similarity NPD5005 Approved
0.6915 Remote Similarity NPD3818 Discontinued
0.6912 Remote Similarity NPD5032 Approved
0.6907 Remote Similarity NPD7577 Discontinued
0.6907 Remote Similarity NPD6801 Discontinued
0.6895 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6878 Remote Similarity NPD7312 Approved
0.6878 Remote Similarity NPD3534 Clinical (unspecified phase)
0.6878 Remote Similarity NPD4577 Approved
0.6878 Remote Similarity NPD7310 Approved
0.6878 Remote Similarity NPD7313 Approved
0.6878 Remote Similarity NPD4578 Approved
0.6878 Remote Similarity NPD7311 Approved
0.6875 Remote Similarity NPD6836 Approved
0.6872 Remote Similarity NPD2801 Approved
0.6869 Remote Similarity NPD4666 Phase 3
0.686 Remote Similarity NPD4663 Approved
0.6852 Remote Similarity NPD4040 Phase 1
0.6845 Remote Similarity NPD7309 Approved
0.6837 Remote Similarity NPD3448 Approved
0.6829 Remote Similarity NPD8453 Clinical (unspecified phase)
0.682 Remote Similarity NPD8152 Approved
0.682 Remote Similarity NPD8153 Approved
0.6818 Remote Similarity NPD5709 Phase 3
0.6816 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6816 Remote Similarity NPD4575 Clinical (unspecified phase)
0.681 Remote Similarity NPD5968 Phase 3
0.6806 Remote Similarity NPD2532 Approved
0.6806 Remote Similarity NPD2534 Approved
0.6806 Remote Similarity NPD4662 Approved
0.6806 Remote Similarity NPD2533 Approved
0.6806 Remote Similarity NPD4661 Approved
0.6802 Remote Similarity NPD4581 Clinical (unspecified phase)
0.6796 Remote Similarity NPD2968 Approved
0.6796 Remote Similarity NPD2971 Approved
0.6794 Remote Similarity NPD8361 Approved
0.6794 Remote Similarity NPD8360 Approved
0.6791 Remote Similarity NPD2346 Discontinued
0.6782 Remote Similarity NPD5033 Approved
0.6779 Remote Similarity NPD8434 Phase 2
0.6769 Remote Similarity NPD6072 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