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  
Structure MOL file  
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Similar NPs/Drugs  

  Natural Product: NPC315897

*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
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 EC50 = 50000.0 nM PMID[503704]
NPT27 Others Unspecified ID50 = 1000.0 uM PMID[503704]

☑ 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 NPC315897 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
0.8182 Intermediate Similarity NPC254541
0.8116 Intermediate Similarity NPC325597
0.8116 Intermediate Similarity NPC174304
0.803 Intermediate Similarity NPC189301
0.803 Intermediate Similarity NPC176164
0.7971 Intermediate Similarity NPC289691
0.791 Intermediate Similarity NPC317143
0.791 Intermediate Similarity NPC321468
0.791 Intermediate Similarity NPC320598
0.791 Intermediate Similarity NPC316826
0.791 Intermediate Similarity NPC327748
0.7794 Intermediate Similarity NPC327170
0.7794 Intermediate Similarity NPC329564
0.7612 Intermediate Similarity NPC317147
0.7612 Intermediate Similarity NPC318260
0.7534 Intermediate Similarity NPC319046
0.7432 Intermediate Similarity NPC126779
0.7424 Intermediate Similarity NPC316889
0.7424 Intermediate Similarity NPC321118
0.7286 Intermediate Similarity NPC321419
0.7143 Intermediate Similarity NPC321536
0.7111 Intermediate Similarity NPC117829
0.7101 Intermediate Similarity NPC278209
0.7042 Intermediate Similarity NPC143722
0.7027 Intermediate Similarity NPC470108
0.697 Remote Similarity NPC319175
0.6957 Remote Similarity NPC38463
0.6957 Remote Similarity NPC325985
0.6933 Remote Similarity NPC470109
0.6912 Remote Similarity NPC183845
0.6912 Remote Similarity NPC279661
0.6866 Remote Similarity NPC322946
0.6842 Remote Similarity NPC470110
0.6818 Remote Similarity NPC328378
0.6818 Remote Similarity NPC324825
0.6818 Remote Similarity NPC112890
0.6818 Remote Similarity NPC316231
0.6812 Remote Similarity NPC322573
0.6716 Remote Similarity NPC125736
0.6567 Remote Similarity NPC62045
0.6567 Remote Similarity NPC43204
0.6567 Remote Similarity NPC174246
0.6567 Remote Similarity NPC84636
0.6567 Remote Similarity NPC226027
0.6567 Remote Similarity NPC245027
0.6567 Remote Similarity NPC162620
0.6538 Remote Similarity NPC472579
0.6533 Remote Similarity NPC315744
0.6522 Remote Similarity NPC197087
0.6522 Remote Similarity NPC190184
0.6506 Remote Similarity NPC37681
0.6494 Remote Similarity NPC222327
0.6494 Remote Similarity NPC188231
0.6471 Remote Similarity NPC314466
0.6456 Remote Similarity NPC478256
0.642 Remote Similarity NPC476248
0.6418 Remote Similarity NPC140872
0.6418 Remote Similarity NPC93081
0.6375 Remote Similarity NPC328457
0.6364 Remote Similarity NPC248970
0.6364 Remote Similarity NPC136476
0.6364 Remote Similarity NPC297220
0.6364 Remote Similarity NPC49952
0.6364 Remote Similarity NPC306238
0.6338 Remote Similarity NPC327831
0.6316 Remote Similarity NPC57420
0.6264 Remote Similarity NPC193386
0.6234 Remote Similarity NPC278881
0.6212 Remote Similarity NPC327698
0.6212 Remote Similarity NPC118459
0.6184 Remote Similarity NPC327252
0.6125 Remote Similarity NPC15864
0.6119 Remote Similarity NPC213876
0.6119 Remote Similarity NPC185755
0.6118 Remote Similarity NPC191774
0.6118 Remote Similarity NPC316242
0.6098 Remote Similarity NPC55274
0.6087 Remote Similarity NPC193989
0.6087 Remote Similarity NPC152451
0.6087 Remote Similarity NPC170739
0.6061 Remote Similarity NPC325097
0.6061 Remote Similarity NPC126925
0.6061 Remote Similarity NPC132307
0.6061 Remote Similarity NPC323974
0.6056 Remote Similarity NPC263065
0.6056 Remote Similarity NPC189178
0.6053 Remote Similarity NPC314510
0.6047 Remote Similarity NPC315131
0.6047 Remote Similarity NPC315535
0.6047 Remote Similarity NPC478017
0.6024 Remote Similarity NPC43219
0.6023 Remote Similarity NPC84128
0.6023 Remote Similarity NPC53858
0.6 Remote Similarity NPC268927
0.6 Remote Similarity NPC50457
0.6 Remote Similarity NPC64250
0.6 Remote Similarity NPC276928
0.5952 Remote Similarity NPC327272
0.5952 Remote Similarity NPC86064
0.5942 Remote Similarity NPC153370
0.5926 Remote Similarity NPC133183
0.5921 Remote Similarity NPC68974
0.5915 Remote Similarity NPC155512
0.5897 Remote Similarity NPC313420
0.589 Remote Similarity NPC102815
0.5889 Remote Similarity NPC199072
0.5867 Remote Similarity NPC190385
0.5867 Remote Similarity NPC319279
0.5859 Remote Similarity NPC132931
0.5857 Remote Similarity NPC80350
0.5854 Remote Similarity NPC477642
0.5854 Remote Similarity NPC476285
0.5854 Remote Similarity NPC476291
0.5844 Remote Similarity NPC477644
0.5844 Remote Similarity NPC118429
0.5842 Remote Similarity NPC325339
0.5842 Remote Similarity NPC72401
0.5833 Remote Similarity NPC329495
0.5833 Remote Similarity NPC317815
0.5823 Remote Similarity NPC41429
0.5814 Remote Similarity NPC472594
0.5797 Remote Similarity NPC204364
0.578 Remote Similarity NPC288109
0.5775 Remote Similarity NPC319110
0.5775 Remote Similarity NPC327239
0.5775 Remote Similarity NPC273330
0.5775 Remote Similarity NPC137958
0.5775 Remote Similarity NPC114990
0.5775 Remote Similarity NPC329181
0.5769 Remote Similarity NPC105297
0.5758 Remote Similarity NPC317691
0.5758 Remote Similarity NPC326808
0.5758 Remote Similarity NPC110533
0.5758 Remote Similarity NPC254482
0.5714 Remote Similarity NPC87359
0.5714 Remote Similarity NPC477641
0.5714 Remote Similarity NPC141325
0.5714 Remote Similarity NPC180402
0.5714 Remote Similarity NPC145748
0.5714 Remote Similarity NPC95478
0.5714 Remote Similarity NPC320865
0.5714 Remote Similarity NPC155670
0.5714 Remote Similarity NPC477643
0.5714 Remote Similarity NPC472351
0.5696 Remote Similarity NPC226453
0.5696 Remote Similarity NPC103130
0.5696 Remote Similarity NPC145658
0.5694 Remote Similarity NPC471131
0.5694 Remote Similarity NPC19576
0.5694 Remote Similarity NPC29950
0.5684 Remote Similarity NPC477729
0.5679 Remote Similarity NPC118524
0.5679 Remote Similarity NPC314221
0.5679 Remote Similarity NPC60424
0.5676 Remote Similarity NPC2801
0.5672 Remote Similarity NPC276294
0.5658 Remote Similarity NPC11433
0.5658 Remote Similarity NPC245346
0.5658 Remote Similarity NPC302003
0.5652 Remote Similarity NPC227051
0.5652 Remote Similarity NPC198196
0.5647 Remote Similarity NPC209156
0.5647 Remote Similarity NPC256312
0.5647 Remote Similarity NPC266888
0.5647 Remote Similarity NPC138435
0.5647 Remote Similarity NPC161774
0.5638 Remote Similarity NPC473495
0.5625 Remote Similarity NPC128559
0.5618 Remote Similarity NPC157173
0.561 Remote Similarity NPC250953
0.5606 Remote Similarity NPC326992
0.5606 Remote Similarity NPC121517
0.5606 Remote Similarity NPC168375

  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 NPC315897 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
1.0 High Similarity NPD1825 Clinical (unspecified phase)
0.8116 Intermediate Similarity NPD348 Approved
0.7887 Intermediate Similarity NPD886 Clinical (unspecified phase)
0.7703 Intermediate Similarity NPD2262 Clinical (unspecified phase)
0.7534 Intermediate Similarity NPD337 Discontinued
0.7534 Intermediate Similarity NPD4241 Registered
0.7432 Intermediate Similarity NPD4242 Approved
0.7246 Intermediate Similarity NPD9433 Approved
0.7229 Intermediate Similarity NPD3733 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6944 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD842 Phase 3
0.7108 Intermediate Similarity NPD7643 Phase 1
0.6866 Remote Similarity NPD9441 Phase 2
0.6842 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6818 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6818 Remote Similarity NPD9044 Approved
0.6716 Remote Similarity NPD329 Discontinued
0.6711 Remote Similarity NPD1429 Clinical (unspecified phase)
0.6709 Remote Similarity NPD1147 Phase 2
0.6706 Remote Similarity NPD4829 Discontinued
0.6593 Remote Similarity NPD1749 Approved
0.6567 Remote Similarity NPD9017 Approved
0.6567 Remote Similarity NPD9018 Approved
0.6522 Remote Similarity NPD8785 Approved
0.6494 Remote Similarity NPD2263 Discontinued
0.6479 Remote Similarity NPD9454 Approved
0.6452 Remote Similarity NPD573 Clinical (unspecified phase)
0.642 Remote Similarity NPD366 Approved
0.6418 Remote Similarity NPD8808 Approved
0.6418 Remote Similarity NPD9213 Approved
0.6418 Remote Similarity NPD8809 Approved
0.6418 Remote Similarity NPD9214 Phase 3
0.64 Remote Similarity NPD9676 Phase 3
0.6364 Remote Similarity NPD8870 Approved
0.6364 Remote Similarity NPD8801 Approved
0.6329 Remote Similarity NPD3724 Clinical (unspecified phase)
0.6282 Remote Similarity NPD9421 Phase 1
0.6267 Remote Similarity NPD574 Approved
0.6207 Remote Similarity NPD2683 Discontinued
0.6203 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6184 Remote Similarity NPD575 Clinical (unspecified phase)
0.6119 Remote Similarity NPD8982 Approved
0.6118 Remote Similarity NPD4278 Clinical (unspecified phase)
0.6111 Remote Similarity NPD7760 Phase 2
0.6111 Remote Similarity NPD7759 Phase 2
0.6104 Remote Similarity NPD364 Discontinued
0.6087 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6087 Remote Similarity NPD8802 Approved
0.6087 Remote Similarity NPD9021 Approved
0.6064 Remote Similarity NPD6699 Clinical (unspecified phase)
0.6061 Remote Similarity NPD8798 Approved
0.6061 Remote Similarity NPD9019 Approved
0.6061 Remote Similarity NPD8869 Approved
0.6056 Remote Similarity NPD9204 Approved
0.6056 Remote Similarity NPD9205 Approved
0.6056 Remote Similarity NPD9420 Clinical (unspecified phase)
0.6049 Remote Similarity NPD9649 Approved
0.6047 Remote Similarity NPD7917 Clinical (unspecified phase)
0.6047 Remote Similarity NPD7918 Clinical (unspecified phase)
0.6027 Remote Similarity NPD8979 Approved
0.6027 Remote Similarity NPD8981 Clinical (unspecified phase)
0.6027 Remote Similarity NPD8980 Approved
0.6023 Remote Similarity NPD1125 Discovery
0.5979 Remote Similarity NPD1784 Approved
0.596 Remote Similarity NPD6120 Clinical (unspecified phase)
0.5952 Remote Similarity NPD632 Discontinued
0.5942 Remote Similarity NPD8614 Approved
0.5926 Remote Similarity NPD620 Approved
0.5889 Remote Similarity NPD326 Approved
0.5875 Remote Similarity NPD9231 Phase 3
0.5875 Remote Similarity NPD9233 Phase 3
0.5875 Remote Similarity NPD9232 Phase 2
0.587 Remote Similarity NPD3176 Clinical (unspecified phase)
0.5867 Remote Similarity NPD9438 Approved
0.5867 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5867 Remote Similarity NPD9439 Approved
0.5862 Remote Similarity NPD617 Approved
0.5862 Remote Similarity NPD4815 Discontinued
0.5844 Remote Similarity NPD9014 Approved
0.5833 Remote Similarity NPD2251 Approved
0.5833 Remote Similarity NPD2252 Approved
0.5833 Remote Similarity NPD9217 Clinical (unspecified phase)
0.5816 Remote Similarity NPD4228 Discovery
0.5797 Remote Similarity NPD379 Clinical (unspecified phase)
0.5789 Remote Similarity NPD2682 Approved
0.5789 Remote Similarity NPD4261 Phase 1
0.5789 Remote Similarity NPD5792 Clinical (unspecified phase)
0.5775 Remote Similarity NPD8872 Phase 3
0.5775 Remote Similarity NPD8871 Approved
0.5758 Remote Similarity NPD8215 Approved
0.5758 Remote Similarity NPD8214 Approved
0.5747 Remote Similarity NPD3160 Suspended
0.5732 Remote Similarity NPD1815 Discontinued
0.5714 Remote Similarity NPD362 Phase 1
0.5714 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9577 Approved
0.5714 Remote Similarity NPD8873 Approved
0.57 Remote Similarity NPD4825 Clinical (unspecified phase)
0.5696 Remote Similarity NPD9047 Approved
0.5696 Remote Similarity NPD9046 Phase 3
0.5696 Remote Similarity NPD9045 Approved
0.5696 Remote Similarity NPD9048 Approved
0.5694 Remote Similarity NPD8847 Approved
0.5694 Remote Similarity NPD8846 Approved
0.5694 Remote Similarity NPD61 Approved
0.5676 Remote Similarity NPD1830 Clinical (unspecified phase)
0.5667 Remote Similarity NPD9307 Phase 1
0.5658 Remote Similarity NPD8865 Approved
0.5657 Remote Similarity NPD6428 Approved
0.5652 Remote Similarity NPD9020 Approved
0.5638 Remote Similarity NPD4759 Clinical (unspecified phase)
0.5619 Remote Similarity NPD8175 Discontinued
0.5616 Remote Similarity NPD8849 Clinical (unspecified phase)
0.5616 Remote Similarity NPD9386 Approved
0.5616 Remote Similarity NPD8851 Phase 1
0.5612 Remote Similarity NPD8394 Approved
0.56 Remote Similarity NPD8038 Phase 2

  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