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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC315070

*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
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 = 300.0 nM PMID[491134]

☑ 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 NPC315070 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
0.9588 High Similarity NPC475157
0.9588 High Similarity NPC471637
0.9588 High Similarity NPC154132
0.9588 High Similarity NPC2313
0.9588 High Similarity NPC475655
0.9588 High Similarity NPC57586
0.92 High Similarity NPC197736
0.87 High Similarity NPC475332
0.8586 High Similarity NPC159698
0.8485 Intermediate Similarity NPC472196
0.8485 Intermediate Similarity NPC472195
0.8485 Intermediate Similarity NPC238090
0.8384 Intermediate Similarity NPC476075
0.8384 Intermediate Similarity NPC110072
0.8384 Intermediate Similarity NPC476084
0.83 Intermediate Similarity NPC109406
0.8247 Intermediate Similarity NPC208473
0.8241 Intermediate Similarity NPC133625
0.82 Intermediate Similarity NPC471324
0.82 Intermediate Similarity NPC114172
0.82 Intermediate Similarity NPC206679
0.8182 Intermediate Similarity NPC285588
0.8163 Intermediate Similarity NPC313658
0.8163 Intermediate Similarity NPC316138
0.8119 Intermediate Similarity NPC159092
0.8091 Intermediate Similarity NPC126897
0.8091 Intermediate Similarity NPC297945
0.8077 Intermediate Similarity NPC475653
0.807 Intermediate Similarity NPC470915
0.807 Intermediate Similarity NPC470517
0.807 Intermediate Similarity NPC470911
0.8058 Intermediate Similarity NPC288350
0.8058 Intermediate Similarity NPC173329
0.8041 Intermediate Similarity NPC473308
0.8039 Intermediate Similarity NPC256368
0.8034 Intermediate Similarity NPC471090
0.8019 Intermediate Similarity NPC201191
0.8 Intermediate Similarity NPC135369
0.7982 Intermediate Similarity NPC193765
0.7982 Intermediate Similarity NPC470515
0.7981 Intermediate Similarity NPC120299
0.798 Intermediate Similarity NPC118077
0.798 Intermediate Similarity NPC475186
0.798 Intermediate Similarity NPC125142
0.7966 Intermediate Similarity NPC297950
0.7946 Intermediate Similarity NPC473159
0.7938 Intermediate Similarity NPC142111
0.7938 Intermediate Similarity NPC473315
0.7905 Intermediate Similarity NPC203627
0.7885 Intermediate Similarity NPC255410
0.7879 Intermediate Similarity NPC311163
0.787 Intermediate Similarity NPC470519
0.787 Intermediate Similarity NPC231271
0.7864 Intermediate Similarity NPC477345
0.7864 Intermediate Similarity NPC44682
0.7864 Intermediate Similarity NPC163409
0.7864 Intermediate Similarity NPC477348
0.7864 Intermediate Similarity NPC472198
0.7864 Intermediate Similarity NPC238264
0.7857 Intermediate Similarity NPC328074
0.7857 Intermediate Similarity NPC321272
0.7857 Intermediate Similarity NPC317460
0.7857 Intermediate Similarity NPC266718
0.7857 Intermediate Similarity NPC470025
0.785 Intermediate Similarity NPC473596
0.7835 Intermediate Similarity NPC251026
0.7833 Intermediate Similarity NPC112492
0.7833 Intermediate Similarity NPC472270
0.7833 Intermediate Similarity NPC23020
0.7833 Intermediate Similarity NPC472268
0.7833 Intermediate Similarity NPC472269
0.7815 Intermediate Similarity NPC179261
0.78 Intermediate Similarity NPC199382
0.7798 Intermediate Similarity NPC476740
0.7798 Intermediate Similarity NPC476738
0.7798 Intermediate Similarity NPC82251
0.7797 Intermediate Similarity NPC219804
0.7788 Intermediate Similarity NPC300710
0.7788 Intermediate Similarity NPC470027
0.7778 Intermediate Similarity NPC183353
0.7778 Intermediate Similarity NPC469812
0.7778 Intermediate Similarity NPC471494
0.7768 Intermediate Similarity NPC17791
0.7759 Intermediate Similarity NPC470914
0.7748 Intermediate Similarity NPC315836
0.7748 Intermediate Similarity NPC313668
0.7745 Intermediate Similarity NPC3952
0.7745 Intermediate Similarity NPC202886
0.7745 Intermediate Similarity NPC177668
0.7732 Intermediate Similarity NPC315731
0.7732 Intermediate Similarity NPC469469
0.7732 Intermediate Similarity NPC8538
0.7732 Intermediate Similarity NPC184208
0.7723 Intermediate Similarity NPC470137
0.7714 Intermediate Similarity NPC475540
0.7714 Intermediate Similarity NPC475241
0.7714 Intermediate Similarity NPC475525
0.7714 Intermediate Similarity NPC476066
0.7714 Intermediate Similarity NPC475164
0.7714 Intermediate Similarity NPC475593
0.7714 Intermediate Similarity NPC473765
0.7714 Intermediate Similarity NPC475375
0.7714 Intermediate Similarity NPC473605
0.7706 Intermediate Similarity NPC470768
0.7692 Intermediate Similarity NPC294293
0.7686 Intermediate Similarity NPC45606
0.7686 Intermediate Similarity NPC220838
0.7679 Intermediate Similarity NPC316708
0.767 Intermediate Similarity NPC477749
0.767 Intermediate Similarity NPC472197
0.767 Intermediate Similarity NPC477349
0.767 Intermediate Similarity NPC472199
0.7658 Intermediate Similarity NPC470024
0.7653 Intermediate Similarity NPC477390
0.7653 Intermediate Similarity NPC477385
0.7652 Intermediate Similarity NPC146652
0.7647 Intermediate Similarity NPC133450
0.7647 Intermediate Similarity NPC477748
0.7642 Intermediate Similarity NPC473679
0.7642 Intermediate Similarity NPC322904
0.7642 Intermediate Similarity NPC183816
0.7642 Intermediate Similarity NPC475444
0.7642 Intermediate Similarity NPC324933
0.7642 Intermediate Similarity NPC233223
0.7642 Intermediate Similarity NPC475177
0.7642 Intermediate Similarity NPC319719
0.7642 Intermediate Similarity NPC196874
0.7636 Intermediate Similarity NPC470767
0.7636 Intermediate Similarity NPC470763
0.7627 Intermediate Similarity NPC170880
0.7615 Intermediate Similarity NPC474581
0.7615 Intermediate Similarity NPC475367
0.7615 Intermediate Similarity NPC473816
0.7615 Intermediate Similarity NPC309398
0.7611 Intermediate Similarity NPC470026
0.7596 Intermediate Similarity NPC320552
0.7596 Intermediate Similarity NPC320089
0.7593 Intermediate Similarity NPC476611
0.7593 Intermediate Similarity NPC198992
0.7573 Intermediate Similarity NPC473311
0.7573 Intermediate Similarity NPC327253
0.7568 Intermediate Similarity NPC109376
0.7563 Intermediate Similarity NPC474423
0.7563 Intermediate Similarity NPC74259
0.7561 Intermediate Similarity NPC198918
0.7561 Intermediate Similarity NPC222951
0.7561 Intermediate Similarity NPC231888
0.7561 Intermediate Similarity NPC92283
0.7561 Intermediate Similarity NPC124878
0.7561 Intermediate Similarity NPC290276
0.7561 Intermediate Similarity NPC10883
0.7561 Intermediate Similarity NPC35338
0.7561 Intermediate Similarity NPC147032
0.7561 Intermediate Similarity NPC204214
0.7561 Intermediate Similarity NPC311178
0.7561 Intermediate Similarity NPC43589
0.7561 Intermediate Similarity NPC63404
0.7561 Intermediate Similarity NPC300655
0.7561 Intermediate Similarity NPC10121
0.7549 Intermediate Similarity NPC248312
0.7545 Intermediate Similarity NPC469869
0.7542 Intermediate Similarity NPC476150
0.7542 Intermediate Similarity NPC233391
0.7542 Intermediate Similarity NPC198325
0.7542 Intermediate Similarity NPC207243
0.7542 Intermediate Similarity NPC50689
0.7542 Intermediate Similarity NPC476127
0.7524 Intermediate Similarity NPC469491
0.7521 Intermediate Similarity NPC93688
0.7521 Intermediate Similarity NPC109603
0.75 Intermediate Similarity NPC177524
0.75 Intermediate Similarity NPC219900
0.75 Intermediate Similarity NPC392
0.75 Intermediate Similarity NPC224660
0.75 Intermediate Similarity NPC308262
0.75 Intermediate Similarity NPC208193
0.75 Intermediate Similarity NPC473807
0.75 Intermediate Similarity NPC475035
0.75 Intermediate Similarity NPC117445
0.75 Intermediate Similarity NPC126147
0.75 Intermediate Similarity NPC207637
0.748 Intermediate Similarity NPC28069
0.748 Intermediate Similarity NPC77651
0.7479 Intermediate Similarity NPC473228
0.7479 Intermediate Similarity NPC474908
0.7479 Intermediate Similarity NPC470829
0.7479 Intermediate Similarity NPC170084
0.7479 Intermediate Similarity NPC475419
0.7479 Intermediate Similarity NPC120390
0.7479 Intermediate Similarity NPC475590
0.7479 Intermediate Similarity NPC476204
0.7478 Intermediate Similarity NPC290608
0.7478 Intermediate Similarity NPC40133
0.7478 Intermediate Similarity NPC44298
0.7478 Intermediate Similarity NPC49413
0.7478 Intermediate Similarity NPC287075
0.7478 Intermediate Similarity NPC264153
0.7478 Intermediate Similarity NPC473128
0.7477 Intermediate Similarity NPC309503
0.7477 Intermediate Similarity NPC91197

  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 NPC315070 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
0.8252 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.8091 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7921 Intermediate Similarity NPD7838 Discovery
0.7778 Intermediate Similarity NPD8515 Approved
0.7778 Intermediate Similarity NPD8516 Approved
0.7778 Intermediate Similarity NPD8517 Approved
0.7627 Intermediate Similarity NPD8513 Phase 3
0.75 Intermediate Similarity NPD6686 Approved
0.7479 Intermediate Similarity NPD7503 Approved
0.7395 Intermediate Similarity NPD8294 Approved
0.7395 Intermediate Similarity NPD8377 Approved
0.7333 Intermediate Similarity NPD8378 Approved
0.7333 Intermediate Similarity NPD8296 Approved
0.7333 Intermediate Similarity NPD8033 Approved
0.7333 Intermediate Similarity NPD8380 Approved
0.7333 Intermediate Similarity NPD8335 Approved
0.7333 Intermediate Similarity NPD8379 Approved
0.7238 Intermediate Similarity NPD46 Approved
0.7238 Intermediate Similarity NPD6698 Approved
0.7213 Intermediate Similarity NPD7830 Approved
0.7213 Intermediate Similarity NPD7829 Approved
0.7009 Intermediate Similarity NPD7983 Approved
0.6964 Remote Similarity NPD5344 Discontinued
0.6942 Remote Similarity NPD7328 Approved
0.6942 Remote Similarity NPD7327 Approved
0.6905 Remote Similarity NPD8448 Approved
0.6891 Remote Similarity NPD8133 Approved
0.6885 Remote Similarity NPD7516 Approved
0.6875 Remote Similarity NPD8390 Approved
0.6875 Remote Similarity NPD8392 Approved
0.6875 Remote Similarity NPD8391 Approved
0.6875 Remote Similarity NPD6648 Approved
0.6825 Remote Similarity NPD8451 Approved
0.6774 Remote Similarity NPD8444 Approved
0.6746 Remote Similarity NPD8342 Approved
0.6746 Remote Similarity NPD8299 Approved
0.6746 Remote Similarity NPD8340 Approved
0.6746 Remote Similarity NPD8341 Approved
0.6667 Remote Similarity NPD8328 Phase 3
0.6667 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6641 Remote Similarity NPD8074 Phase 3
0.6607 Remote Similarity NPD7839 Suspended
0.6562 Remote Similarity NPD7507 Approved
0.6532 Remote Similarity NPD7641 Discontinued
0.6525 Remote Similarity NPD6412 Phase 2
0.6417 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6412 Remote Similarity NPD7319 Approved
0.6406 Remote Similarity NPD7642 Approved
0.6403 Remote Similarity NPD7266 Discontinued
0.6387 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6348 Remote Similarity NPD4225 Approved
0.6339 Remote Similarity NPD5779 Approved
0.6339 Remote Similarity NPD5778 Approved
0.632 Remote Similarity NPD8295 Clinical (unspecified phase)
0.623 Remote Similarity NPD6371 Approved
0.6204 Remote Similarity NPD7966 Clinical (unspecified phase)
0.619 Remote Similarity NPD7505 Discontinued
0.6161 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6154 Remote Similarity NPD7640 Approved
0.6154 Remote Similarity NPD7639 Approved
0.6106 Remote Similarity NPD7637 Suspended
0.6071 Remote Similarity NPD6101 Approved
0.6071 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6068 Remote Similarity NPD7638 Approved
0.6063 Remote Similarity NPD7115 Discovery
0.6061 Remote Similarity NPD8273 Phase 1
0.6036 Remote Similarity NPD7524 Approved
0.6036 Remote Similarity NPD4250 Approved
0.6036 Remote Similarity NPD4251 Approved
0.5981 Remote Similarity NPD5790 Clinical (unspecified phase)
0.597 Remote Similarity NPD7736 Approved
0.5965 Remote Similarity NPD6411 Approved
0.5954 Remote Similarity NPD8080 Discontinued
0.5946 Remote Similarity NPD4249 Approved
0.5938 Remote Similarity NPD7500 Approved
0.5938 Remote Similarity NPD8137 Clinical (unspecified phase)
0.592 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5909 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5878 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5877 Remote Similarity NPD5785 Approved
0.5873 Remote Similarity NPD6429 Approved
0.5873 Remote Similarity NPD6053 Discontinued
0.5873 Remote Similarity NPD6430 Approved
0.587 Remote Similarity NPD8450 Suspended
0.5839 Remote Similarity NPD7260 Phase 2
0.5833 Remote Similarity NPD4822 Approved
0.5833 Remote Similarity NPD4819 Approved
0.5833 Remote Similarity NPD4820 Approved
0.5833 Remote Similarity NPD4821 Approved
0.5822 Remote Similarity NPD7625 Phase 1
0.5818 Remote Similarity NPD7154 Phase 3
0.5818 Remote Similarity NPD6695 Phase 3
0.5797 Remote Similarity NPD8449 Approved
0.5794 Remote Similarity NPD4271 Approved
0.5794 Remote Similarity NPD4268 Approved
0.5786 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5776 Remote Similarity NPD8171 Discontinued
0.5773 Remote Similarity NPD6123 Approved
0.5763 Remote Similarity NPD4792 Clinical (unspecified phase)
0.576 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5758 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5752 Remote Similarity NPD7750 Discontinued
0.5714 Remote Similarity NPD5125 Phase 3
0.5714 Remote Similarity NPD5363 Approved
0.5714 Remote Similarity NPD6370 Approved
0.5714 Remote Similarity NPD8415 Approved
0.5714 Remote Similarity NPD5126 Approved
0.568 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5678 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5677 Remote Similarity NPD8455 Phase 2
0.5662 Remote Similarity NPD8293 Discontinued
0.5656 Remote Similarity NPD7632 Discontinued
0.5639 Remote Similarity NPD8269 Approved
0.5639 Remote Similarity NPD8268 Approved
0.5639 Remote Similarity NPD8267 Approved
0.5639 Remote Similarity NPD8266 Approved
0.563 Remote Similarity NPD7492 Approved
0.5625 Remote Similarity NPD6882 Approved
0.5625 Remote Similarity NPD8297 Approved
0.562 Remote Similarity NPD8336 Approved
0.562 Remote Similarity NPD8337 Approved
0.561 Remote Similarity NPD1407 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