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: NPC314009

*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. 29.04 nM PMID[478299]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 11.22 nM PMID[478299]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 12.16 nM PMID[478299]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 12.02 nM PMID[478299]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 19.45 nM PMID[478299]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 13.74 nM PMID[478299]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 110.66 nM PMID[478299]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 28.64 nM PMID[478299]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 18.79 nM PMID[478299]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 15.07 nM PMID[478299]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 15.89 nM PMID[478299]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 10.52 nM PMID[478299]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 14.76 nM PMID[478299]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 21.98 nM PMID[478299]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 35.73 nM PMID[478299]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 11.46 nM PMID[478299]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 19.23 nM PMID[478299]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 16.41 nM PMID[478299]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 13.52 nM PMID[478299]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 11.59 nM PMID[478299]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 10.91 nM PMID[478299]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 20.18 nM PMID[478299]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 33.5 nM PMID[478299]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 30.06 nM PMID[478299]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 12.13 nM PMID[478299]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 24.72 nM PMID[478299]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 16.44 nM PMID[478299]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 22.75 nM PMID[478299]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 30.48 nM PMID[478299]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 42.36 nM PMID[478299]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 14.32 nM PMID[478299]
NPT168 Cell Line P388 Mus musculus GI50 n.a. 10.0 nM PMID[478299]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 10.94 nM PMID[478299]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 52.97 nM PMID[478299]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 36.22 nM PMID[478299]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 15.1 nM PMID[478299]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 17.54 nM PMID[478299]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 13.12 nM PMID[478299]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 13.34 nM PMID[478299]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 22.34 nM PMID[478299]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 10.16 nM PMID[478299]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 63.97 nM PMID[478299]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 25.12 nM PMID[478299]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 16.11 nM PMID[478299]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 28.38 nM PMID[478299]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 10.09 nM PMID[478299]
NPT552 Cell Line P388/ADR Mus musculus GI50 n.a. 10.0 nM PMID[478299]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 30.27 nM PMID[478299]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 31.7 nM PMID[478299]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 11.78 nM PMID[478299]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 22.34 nM PMID[478299]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 12.62 nM PMID[478299]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 12.16 nM PMID[478299]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 15.45 nM PMID[478299]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 11.83 nM PMID[478299]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 15.85 nM PMID[478299]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 11.09 nM PMID[478299]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 23.17 nM PMID[478299]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 10.0 nM PMID[478299]
NPT738 Cell Line SN12K1 Homo sapiens GI50 n.a. 10.94 nM PMID[478299]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 22.49 nM PMID[478299]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 18.92 nM PMID[478299]

☑ 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 NPC314009 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC54905
0.8022 Intermediate Similarity NPC7414
0.7912 Intermediate Similarity NPC47031
0.7912 Intermediate Similarity NPC88735
0.7802 Intermediate Similarity NPC115418
0.7789 Intermediate Similarity NPC477959
0.7789 Intermediate Similarity NPC86005
0.7753 Intermediate Similarity NPC279537
0.7692 Intermediate Similarity NPC201225
0.7624 Intermediate Similarity NPC475438
0.7582 Intermediate Similarity NPC260814
0.7582 Intermediate Similarity NPC323249
0.7582 Intermediate Similarity NPC27949
0.7582 Intermediate Similarity NPC39547
0.7551 Intermediate Similarity NPC313670
0.7527 Intermediate Similarity NPC52861
0.7527 Intermediate Similarity NPC470241
0.7526 Intermediate Similarity NPC476805
0.7526 Intermediate Similarity NPC476803
0.7525 Intermediate Similarity NPC165332
0.7525 Intermediate Similarity NPC180722
0.7525 Intermediate Similarity NPC195645
0.7524 Intermediate Similarity NPC309190
0.75 Intermediate Similarity NPC5418
0.7474 Intermediate Similarity NPC158756
0.7474 Intermediate Similarity NPC476804
0.7447 Intermediate Similarity NPC89555
0.7404 Intermediate Similarity NPC469657
0.7404 Intermediate Similarity NPC244456
0.7396 Intermediate Similarity NPC470755
0.7396 Intermediate Similarity NPC255307
0.7391 Intermediate Similarity NPC11796
0.7391 Intermediate Similarity NPC121200
0.7391 Intermediate Similarity NPC218817
0.7368 Intermediate Similarity NPC475989
0.7368 Intermediate Similarity NPC69469
0.734 Intermediate Similarity NPC316844
0.732 Intermediate Similarity NPC469483
0.732 Intermediate Similarity NPC469910
0.732 Intermediate Similarity NPC305475
0.732 Intermediate Similarity NPC315395
0.732 Intermediate Similarity NPC475461
0.732 Intermediate Similarity NPC316426
0.732 Intermediate Similarity NPC116575
0.7292 Intermediate Similarity NPC114979
0.7292 Intermediate Similarity NPC295799
0.7292 Intermediate Similarity NPC96259
0.7292 Intermediate Similarity NPC191476
0.7292 Intermediate Similarity NPC141193
0.7283 Intermediate Similarity NPC281296
0.7273 Intermediate Similarity NPC118193
0.7273 Intermediate Similarity NPC256902
0.7273 Intermediate Similarity NPC97577
0.7245 Intermediate Similarity NPC316629
0.7245 Intermediate Similarity NPC237540
0.7238 Intermediate Similarity NPC115899
0.7222 Intermediate Similarity NPC473284
0.7216 Intermediate Similarity NPC165162
0.7216 Intermediate Similarity NPC125290
0.7212 Intermediate Similarity NPC141191
0.7204 Intermediate Similarity NPC192006
0.72 Intermediate Similarity NPC469368
0.72 Intermediate Similarity NPC316228
0.72 Intermediate Similarity NPC473448
0.7188 Intermediate Similarity NPC40746
0.7188 Intermediate Similarity NPC131669
0.7188 Intermediate Similarity NPC16488
0.7188 Intermediate Similarity NPC473390
0.7188 Intermediate Similarity NPC169575
0.7174 Intermediate Similarity NPC474447
0.7174 Intermediate Similarity NPC239127
0.7172 Intermediate Similarity NPC475819
0.7158 Intermediate Similarity NPC24417
0.7157 Intermediate Similarity NPC7165
0.7156 Intermediate Similarity NPC220155
0.7143 Intermediate Similarity NPC266955
0.7143 Intermediate Similarity NPC469864
0.7143 Intermediate Similarity NPC469872
0.7143 Intermediate Similarity NPC476982
0.7129 Intermediate Similarity NPC45269
0.7129 Intermediate Similarity NPC261607
0.7129 Intermediate Similarity NPC36491
0.7129 Intermediate Similarity NPC300312
0.7129 Intermediate Similarity NPC475925
0.7129 Intermediate Similarity NPC111114
0.7128 Intermediate Similarity NPC19841
0.7128 Intermediate Similarity NPC164308
0.7128 Intermediate Similarity NPC89128
0.7117 Intermediate Similarity NPC474315
0.7115 Intermediate Similarity NPC169205
0.7115 Intermediate Similarity NPC469432
0.7113 Intermediate Similarity NPC165287
0.7103 Intermediate Similarity NPC475050
0.7103 Intermediate Similarity NPC72151
0.71 Intermediate Similarity NPC212598
0.7097 Intermediate Similarity NPC474760
0.7097 Intermediate Similarity NPC320630
0.7097 Intermediate Similarity NPC476439
0.7097 Intermediate Similarity NPC7563
0.7097 Intermediate Similarity NPC116177
0.7087 Intermediate Similarity NPC304886
0.7087 Intermediate Similarity NPC472469
0.7083 Intermediate Similarity NPC229825
0.7083 Intermediate Similarity NPC474252
0.7075 Intermediate Similarity NPC282524
0.7071 Intermediate Similarity NPC471738
0.7065 Intermediate Similarity NPC199445
0.7065 Intermediate Similarity NPC60718
0.7065 Intermediate Similarity NPC255060
0.7064 Intermediate Similarity NPC91034
0.7059 Intermediate Similarity NPC469645
0.7059 Intermediate Similarity NPC475302
0.7059 Intermediate Similarity NPC469692
0.7053 Intermediate Similarity NPC469920
0.7048 Intermediate Similarity NPC64742
0.7041 Intermediate Similarity NPC261380
0.7041 Intermediate Similarity NPC329738
0.7041 Intermediate Similarity NPC474369
0.7037 Intermediate Similarity NPC475676
0.7037 Intermediate Similarity NPC220964
0.703 Intermediate Similarity NPC19087
0.703 Intermediate Similarity NPC475855
0.703 Intermediate Similarity NPC123854
0.703 Intermediate Similarity NPC474232
0.703 Intermediate Similarity NPC46281
0.703 Intermediate Similarity NPC129419
0.7021 Intermediate Similarity NPC267231
0.7021 Intermediate Similarity NPC127526
0.7021 Intermediate Similarity NPC108816
0.7021 Intermediate Similarity NPC93763
0.7019 Intermediate Similarity NPC185553
0.7019 Intermediate Similarity NPC230800
0.7019 Intermediate Similarity NPC473291
0.7019 Intermediate Similarity NPC471153
0.701 Intermediate Similarity NPC1761
0.701 Intermediate Similarity NPC52609
0.701 Intermediate Similarity NPC128246
0.7009 Intermediate Similarity NPC320447
0.7009 Intermediate Similarity NPC114540
0.7009 Intermediate Similarity NPC478156
0.7009 Intermediate Similarity NPC155332
0.7009 Intermediate Similarity NPC32577
0.7009 Intermediate Similarity NPC118405
0.7 Intermediate Similarity NPC247406
0.7 Intermediate Similarity NPC48866
0.7 Intermediate Similarity NPC201046
0.7 Intermediate Similarity NPC4299
0.699 Remote Similarity NPC121825
0.699 Remote Similarity NPC167219
0.6989 Remote Similarity NPC12740
0.6989 Remote Similarity NPC110461
0.6989 Remote Similarity NPC469514
0.6989 Remote Similarity NPC61863
0.6981 Remote Similarity NPC477521
0.6979 Remote Similarity NPC471325
0.6979 Remote Similarity NPC191711
0.6979 Remote Similarity NPC325031
0.6979 Remote Similarity NPC475481
0.6979 Remote Similarity NPC79277
0.697 Remote Similarity NPC477993
0.697 Remote Similarity NPC476104
0.697 Remote Similarity NPC261721
0.697 Remote Similarity NPC150755
0.697 Remote Similarity NPC477994
0.6961 Remote Similarity NPC184063
0.6961 Remote Similarity NPC476705
0.6961 Remote Similarity NPC472705
0.6957 Remote Similarity NPC227396
0.6957 Remote Similarity NPC474551
0.6957 Remote Similarity NPC472966
0.6952 Remote Similarity NPC107243
0.6952 Remote Similarity NPC53844
0.6952 Remote Similarity NPC161493
0.6947 Remote Similarity NPC167881
0.6947 Remote Similarity NPC98557
0.6947 Remote Similarity NPC471537
0.6944 Remote Similarity NPC4620
0.6944 Remote Similarity NPC329345
0.6944 Remote Similarity NPC475526
0.6944 Remote Similarity NPC473283
0.6939 Remote Similarity NPC82297
0.6939 Remote Similarity NPC474776
0.6937 Remote Similarity NPC47951
0.6937 Remote Similarity NPC475065
0.6931 Remote Similarity NPC477215
0.6931 Remote Similarity NPC38392
0.6931 Remote Similarity NPC51358
0.6931 Remote Similarity NPC206001
0.6931 Remote Similarity NPC307092
0.6931 Remote Similarity NPC476388
0.6931 Remote Similarity NPC268298
0.6931 Remote Similarity NPC218927
0.6931 Remote Similarity NPC212664
0.6923 Remote Similarity NPC275960
0.6923 Remote Similarity NPC88310
0.6923 Remote Similarity NPC476488
0.6923 Remote Similarity NPC263347
0.6923 Remote Similarity NPC20546
0.6923 Remote Similarity NPC476487
0.6923 Remote Similarity NPC107476

  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 NPC314009 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
0.8022 Intermediate Similarity NPD4269 Approved
0.8022 Intermediate Similarity NPD4270 Approved
0.7872 Intermediate Similarity NPD5786 Approved
0.7802 Intermediate Similarity NPD4252 Approved
0.7802 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7766 Intermediate Similarity NPD5363 Approved
0.7742 Intermediate Similarity NPD7154 Phase 3
0.7742 Intermediate Similarity NPD5362 Discontinued
0.7717 Intermediate Similarity NPD5369 Approved
0.7653 Intermediate Similarity NPD7983 Approved
0.7609 Intermediate Similarity NPD4822 Approved
0.7609 Intermediate Similarity NPD4821 Approved
0.7609 Intermediate Similarity NPD4820 Approved
0.7609 Intermediate Similarity NPD4819 Approved
0.7582 Intermediate Similarity NPD4271 Approved
0.7582 Intermediate Similarity NPD4268 Approved
0.7576 Intermediate Similarity NPD5779 Approved
0.7576 Intermediate Similarity NPD5778 Approved
0.7551 Intermediate Similarity NPD5785 Approved
0.7525 Intermediate Similarity NPD7839 Suspended
0.7475 Intermediate Similarity NPD7637 Suspended
0.7447 Intermediate Similarity NPD6435 Approved
0.7391 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD6101 Approved
0.7273 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7245 Intermediate Similarity NPD4251 Approved
0.7245 Intermediate Similarity NPD4250 Approved
0.7234 Intermediate Similarity NPD5368 Approved
0.7188 Intermediate Similarity NPD5332 Approved
0.7188 Intermediate Similarity NPD5331 Approved
0.7158 Intermediate Similarity NPD4790 Discontinued
0.7143 Intermediate Similarity NPD4249 Approved
0.7129 Intermediate Similarity NPD6411 Approved
0.7041 Intermediate Similarity NPD6082 Clinical (unspecified phase)
0.6931 Remote Similarity NPD5370 Suspended
0.6923 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6796 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6731 Remote Similarity NPD6399 Phase 3
0.6699 Remote Similarity NPD6698 Approved
0.6699 Remote Similarity NPD46 Approved
0.6607 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6585 Remote Similarity NPD8074 Phase 3
0.6579 Remote Similarity NPD6371 Approved
0.6538 Remote Similarity NPD7838 Discovery
0.6525 Remote Similarity NPD7115 Discovery
0.6495 Remote Similarity NPD3732 Approved
0.6446 Remote Similarity NPD8515 Approved
0.6446 Remote Similarity NPD8517 Approved
0.6446 Remote Similarity NPD8516 Approved
0.6446 Remote Similarity NPD8513 Phase 3
0.6436 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6435 Remote Similarity NPD6420 Discontinued
0.6422 Remote Similarity NPD4225 Approved
0.6422 Remote Similarity NPD8029 Clinical (unspecified phase)
0.64 Remote Similarity NPD5209 Approved
0.6364 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6355 Remote Similarity NPD5282 Discontinued
0.6354 Remote Similarity NPD8039 Approved
0.6339 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6337 Remote Similarity NPD6695 Phase 3
0.6304 Remote Similarity NPD4247 Clinical (unspecified phase)
0.629 Remote Similarity NPD8299 Approved
0.629 Remote Similarity NPD8342 Approved
0.629 Remote Similarity NPD8341 Approved
0.629 Remote Similarity NPD8340 Approved
0.624 Remote Similarity NPD8273 Phase 1
0.6239 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6226 Remote Similarity NPD4096 Approved
0.6216 Remote Similarity NPD7639 Approved
0.6216 Remote Similarity NPD7640 Approved
0.62 Remote Similarity NPD7514 Phase 3
0.6186 Remote Similarity NPD6053 Discontinued
0.6182 Remote Similarity NPD6083 Phase 2
0.6182 Remote Similarity NPD6084 Phase 2
0.6179 Remote Similarity NPD8444 Approved
0.6174 Remote Similarity NPD6685 Approved
0.6168 Remote Similarity NPD5281 Approved
0.6168 Remote Similarity NPD5284 Approved
0.6162 Remote Similarity NPD7145 Approved
0.6139 Remote Similarity NPD6902 Approved
0.6132 Remote Similarity NPD1695 Approved
0.6126 Remote Similarity NPD7638 Approved
0.6121 Remote Similarity NPD6881 Approved
0.6121 Remote Similarity NPD6899 Approved
0.6117 Remote Similarity NPD4786 Approved
0.6111 Remote Similarity NPD8451 Approved
0.6102 Remote Similarity NPD6649 Approved
0.6102 Remote Similarity NPD6650 Approved
0.61 Remote Similarity NPD6929 Approved
0.6095 Remote Similarity NPD7524 Approved
0.6095 Remote Similarity NPD7750 Discontinued
0.6087 Remote Similarity NPD6402 Approved
0.6087 Remote Similarity NPD7128 Approved
0.6087 Remote Similarity NPD7333 Discontinued
0.6087 Remote Similarity NPD5739 Approved
0.6087 Remote Similarity NPD6675 Approved
0.6083 Remote Similarity NPD2650 Approved
0.6083 Remote Similarity NPD2652 Approved
0.608 Remote Similarity NPD7829 Approved
0.608 Remote Similarity NPD7830 Approved
0.6078 Remote Similarity NPD3667 Approved
0.6071 Remote Similarity NPD6404 Discontinued
0.6068 Remote Similarity NPD6372 Approved
0.6068 Remote Similarity NPD6373 Approved
0.6068 Remote Similarity NPD6413 Approved
0.6066 Remote Similarity NPD7641 Discontinued
0.6063 Remote Similarity NPD8448 Approved
0.6061 Remote Similarity NPD5776 Phase 2
0.6061 Remote Similarity NPD6925 Approved
0.6061 Remote Similarity NPD4756 Discovery
0.6053 Remote Similarity NPD6647 Phase 2
0.604 Remote Similarity NPD6930 Phase 2
0.604 Remote Similarity NPD7332 Phase 2
0.604 Remote Similarity NPD6931 Approved
0.6034 Remote Similarity NPD5697 Approved
0.6019 Remote Similarity NPD8034 Phase 2
0.6019 Remote Similarity NPD8035 Phase 2
0.6017 Remote Similarity NPD7290 Approved
0.6017 Remote Similarity NPD7102 Approved
0.6017 Remote Similarity NPD6421 Discontinued
0.6017 Remote Similarity NPD6883 Approved
0.6 Remote Similarity NPD5330 Approved
0.6 Remote Similarity NPD5279 Phase 3
0.6 Remote Similarity NPD5695 Phase 3
0.6 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6 Remote Similarity NPD6409 Approved
0.6 Remote Similarity NPD6684 Approved
0.6 Remote Similarity NPD7334 Approved
0.6 Remote Similarity NPD7146 Approved
0.6 Remote Similarity NPD7521 Approved
0.6 Remote Similarity NPD7260 Phase 2
0.5984 Remote Similarity NPD7500 Approved
0.5983 Remote Similarity NPD6686 Approved
0.5983 Remote Similarity NPD7320 Approved
0.5982 Remote Similarity NPD5696 Approved
0.5978 Remote Similarity NPD3197 Phase 1
0.5966 Remote Similarity NPD6617 Approved
0.5966 Remote Similarity NPD8130 Phase 1
0.5966 Remote Similarity NPD6869 Approved
0.5966 Remote Similarity NPD1719 Phase 1
0.5966 Remote Similarity NPD6847 Approved
0.5966 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5963 Remote Similarity NPD5781 Clinical (unspecified phase)
0.5962 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5962 Remote Similarity NPD5766 Clinical (unspecified phase)
0.5952 Remote Similarity NPD7604 Phase 2
0.5946 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5946 Remote Similarity NPD7614 Phase 1
0.5938 Remote Similarity NPD7144 Approved
0.5938 Remote Similarity NPD7143 Approved
0.5932 Remote Similarity NPD6013 Approved
0.5932 Remote Similarity NPD6014 Approved
0.5932 Remote Similarity NPD6012 Approved
0.5929 Remote Similarity NPD6648 Approved
0.5923 Remote Similarity NPD8391 Approved
0.5923 Remote Similarity NPD8390 Approved
0.5923 Remote Similarity NPD5740 Clinical (unspecified phase)
0.5923 Remote Similarity NPD6085 Phase 2
0.5923 Remote Similarity NPD8392 Approved
0.5922 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5918 Remote Similarity NPD6924 Approved
0.5918 Remote Similarity NPD6926 Approved
0.5917 Remote Similarity NPD6882 Approved
0.5917 Remote Similarity NPD8297 Approved
0.5917 Remote Similarity NPD6912 Phase 3
0.5913 Remote Similarity NPD5765 Approved
0.5905 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5905 Remote Similarity NPD1694 Approved
0.59 Remote Similarity NPD6932 Approved
0.5897 Remote Similarity NPD5701 Approved
0.5893 Remote Similarity NPD7902 Approved
0.5889 Remote Similarity NPD3198 Approved
0.5888 Remote Similarity NPD5737 Approved
0.5888 Remote Similarity NPD6672 Approved
0.5888 Remote Similarity NPD6903 Approved
0.5888 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5877 Remote Similarity NPD5344 Discontinued
0.5876 Remote Similarity NPD7150 Approved
0.5876 Remote Similarity NPD7151 Approved
0.5876 Remote Similarity NPD7152 Approved
0.5872 Remote Similarity NPD7087 Discontinued
0.5859 Remote Similarity NPD8264 Approved
0.5854 Remote Similarity NPD7505 Discontinued
0.5849 Remote Similarity NPD6422 Discontinued
0.5849 Remote Similarity NPD3618 Phase 1
0.5847 Remote Similarity NPD6011 Approved
0.5833 Remote Similarity NPD6922 Approved
0.5833 Remote Similarity NPD6923 Approved
0.5827 Remote Similarity NPD7642 Approved
0.5826 Remote Similarity NPD5211 Phase 2
0.5812 Remote Similarity NPD5048 Discontinued
0.581 Remote Similarity NPD3133 Approved
0.581 Remote Similarity NPD3666 Approved
0.581 Remote Similarity NPD3665 Phase 1
0.5804 Remote Similarity NPD7732 Phase 3
0.5804 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5804 Remote Similarity NPD4228 Discovery
0.58 Remote Similarity NPD6933 Approved
0.5794 Remote Similarity NPD6908 Approved
0.5794 Remote Similarity NPD6909 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