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  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC314087

*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
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 > 30000.0 nM PMID[546433]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 = 22000.0 nM PMID[546433]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens IC50 > 30000.0 nM PMID[546433]
NPT1084 Subcellular Liver microsomes Rattus norvegicus T1/2 = 0.03333 hr PMID[546433]

☑ 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 NPC314087 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
0.8163 Intermediate Similarity NPC316035
0.8085 Intermediate Similarity NPC313795
0.7872 Intermediate Similarity NPC144891
0.7755 Intermediate Similarity NPC147343
0.7755 Intermediate Similarity NPC223468
0.7755 Intermediate Similarity NPC176309
0.7755 Intermediate Similarity NPC287550
0.7755 Intermediate Similarity NPC84030
0.7755 Intermediate Similarity NPC198540
0.7609 Intermediate Similarity NPC160261
0.7609 Intermediate Similarity NPC469759
0.7586 Intermediate Similarity NPC290791
0.7586 Intermediate Similarity NPC292419
0.75 Intermediate Similarity NPC47663
0.7414 Intermediate Similarity NPC148174
0.7414 Intermediate Similarity NPC218585
0.7414 Intermediate Similarity NPC71460
0.7407 Intermediate Similarity NPC53209
0.74 Intermediate Similarity NPC14552
0.7347 Intermediate Similarity NPC240994
0.7333 Intermediate Similarity NPC177022
0.7333 Intermediate Similarity NPC41577
0.7333 Intermediate Similarity NPC260116
0.7333 Intermediate Similarity NPC80463
0.7333 Intermediate Similarity NPC473276
0.7333 Intermediate Similarity NPC474380
0.7321 Intermediate Similarity NPC135438
0.7321 Intermediate Similarity NPC236588
0.7288 Intermediate Similarity NPC114891
0.7273 Intermediate Similarity NPC471269
0.7213 Intermediate Similarity NPC44122
0.7213 Intermediate Similarity NPC142712
0.717 Intermediate Similarity NPC307022
0.7167 Intermediate Similarity NPC69149
0.7167 Intermediate Similarity NPC281540
0.7167 Intermediate Similarity NPC167995
0.7167 Intermediate Similarity NPC159654
0.7167 Intermediate Similarity NPC118937
0.7097 Intermediate Similarity NPC475884
0.7097 Intermediate Similarity NPC204233
0.7097 Intermediate Similarity NPC473230
0.7097 Intermediate Similarity NPC48079
0.7021 Intermediate Similarity NPC221022
0.7 Intermediate Similarity NPC249078
0.7 Intermediate Similarity NPC236099
0.7 Intermediate Similarity NPC209686
0.6984 Remote Similarity NPC472741
0.6984 Remote Similarity NPC469987
0.6984 Remote Similarity NPC475893
0.6897 Remote Similarity NPC87296
0.6897 Remote Similarity NPC475515
0.6897 Remote Similarity NPC476735
0.6897 Remote Similarity NPC215671
0.6885 Remote Similarity NPC94897
0.6885 Remote Similarity NPC144650
0.6875 Remote Similarity NPC241085
0.6875 Remote Similarity NPC210323
0.6875 Remote Similarity NPC299948
0.6875 Remote Similarity NPC107919
0.6875 Remote Similarity NPC470833
0.6875 Remote Similarity NPC129829
0.6875 Remote Similarity NPC66407
0.6875 Remote Similarity NPC477820
0.6875 Remote Similarity NPC254037
0.6875 Remote Similarity NPC470830
0.6863 Remote Similarity NPC473914
0.678 Remote Similarity NPC185116
0.6769 Remote Similarity NPC232925
0.6769 Remote Similarity NPC231945
0.6769 Remote Similarity NPC45296
0.6769 Remote Similarity NPC63588
0.6769 Remote Similarity NPC282454
0.6769 Remote Similarity NPC192192
0.6769 Remote Similarity NPC251201
0.6719 Remote Similarity NPC2648
0.6667 Remote Similarity NPC157422
0.6667 Remote Similarity NPC473279
0.6667 Remote Similarity NPC84824
0.6667 Remote Similarity NPC283682
0.6667 Remote Similarity NPC187471
0.6667 Remote Similarity NPC100586
0.6667 Remote Similarity NPC111234
0.6667 Remote Similarity NPC67508
0.6667 Remote Similarity NPC109457
0.6667 Remote Similarity NPC301226
0.6667 Remote Similarity NPC252182
0.6667 Remote Similarity NPC478103
0.6667 Remote Similarity NPC89310
0.6667 Remote Similarity NPC470071
0.6667 Remote Similarity NPC195530
0.6667 Remote Similarity NPC1340
0.6667 Remote Similarity NPC127094
0.6667 Remote Similarity NPC215358
0.6667 Remote Similarity NPC473929
0.6615 Remote Similarity NPC213178
0.6615 Remote Similarity NPC131892
0.6615 Remote Similarity NPC6120
0.6615 Remote Similarity NPC327728
0.6613 Remote Similarity NPC101128
0.6613 Remote Similarity NPC68656
0.6607 Remote Similarity NPC36002
0.6607 Remote Similarity NPC102336
0.6591 Remote Similarity NPC267243
0.6567 Remote Similarity NPC211009
0.6567 Remote Similarity NPC68426
0.6567 Remote Similarity NPC470610
0.6567 Remote Similarity NPC472341
0.6567 Remote Similarity NPC232112
0.6567 Remote Similarity NPC282905
0.6567 Remote Similarity NPC153719
0.6567 Remote Similarity NPC473238
0.6567 Remote Similarity NPC477229
0.6567 Remote Similarity NPC253805
0.6562 Remote Similarity NPC269077
0.6562 Remote Similarity NPC185874
0.6562 Remote Similarity NPC139207
0.6562 Remote Similarity NPC63190
0.6562 Remote Similarity NPC472984
0.6562 Remote Similarity NPC253303
0.6557 Remote Similarity NPC185547
0.6557 Remote Similarity NPC95804
0.6538 Remote Similarity NPC108441
0.6538 Remote Similarity NPC77550
0.6508 Remote Similarity NPC172613
0.6508 Remote Similarity NPC2728
0.6508 Remote Similarity NPC60837
0.6508 Remote Similarity NPC475943
0.6508 Remote Similarity NPC282619
0.6508 Remote Similarity NPC208198
0.6508 Remote Similarity NPC190827
0.6508 Remote Similarity NPC243469
0.6508 Remote Similarity NPC11555
0.6471 Remote Similarity NPC254509
0.6471 Remote Similarity NPC168511
0.6471 Remote Similarity NPC472503
0.6471 Remote Similarity NPC100334
0.6471 Remote Similarity NPC237510
0.6471 Remote Similarity NPC5046
0.6471 Remote Similarity NPC25511
0.6471 Remote Similarity NPC196358
0.6471 Remote Similarity NPC10476
0.6471 Remote Similarity NPC192638
0.6471 Remote Similarity NPC159325
0.6471 Remote Similarity NPC475793
0.6471 Remote Similarity NPC477508
0.6471 Remote Similarity NPC49168
0.6471 Remote Similarity NPC145552
0.6471 Remote Similarity NPC48795
0.6471 Remote Similarity NPC308440
0.6471 Remote Similarity NPC192501
0.6471 Remote Similarity NPC62657
0.6471 Remote Similarity NPC228994
0.6471 Remote Similarity NPC304499
0.6471 Remote Similarity NPC478130
0.6462 Remote Similarity NPC474756
0.6462 Remote Similarity NPC244790
0.6444 Remote Similarity NPC72324
0.6444 Remote Similarity NPC66124
0.6444 Remote Similarity NPC193062
0.6444 Remote Similarity NPC1748
0.6444 Remote Similarity NPC319034
0.6418 Remote Similarity NPC131506
0.6418 Remote Similarity NPC151018
0.6418 Remote Similarity NPC58057
0.6418 Remote Similarity NPC157777
0.6418 Remote Similarity NPC320549
0.6418 Remote Similarity NPC156277
0.6406 Remote Similarity NPC475897
0.6383 Remote Similarity NPC328441
0.6377 Remote Similarity NPC231680
0.6377 Remote Similarity NPC243027
0.6377 Remote Similarity NPC195155
0.6377 Remote Similarity NPC3403
0.6377 Remote Similarity NPC212733
0.6377 Remote Similarity NPC196136
0.6377 Remote Similarity NPC317242
0.6377 Remote Similarity NPC240235
0.6377 Remote Similarity NPC159789
0.6377 Remote Similarity NPC185536
0.6377 Remote Similarity NPC70982
0.6377 Remote Similarity NPC138374
0.6377 Remote Similarity NPC34700
0.6377 Remote Similarity NPC270306
0.6377 Remote Similarity NPC104387
0.6377 Remote Similarity NPC231256
0.6377 Remote Similarity NPC273366
0.6377 Remote Similarity NPC144075
0.6377 Remote Similarity NPC158208
0.6377 Remote Similarity NPC212879
0.6377 Remote Similarity NPC267753
0.6377 Remote Similarity NPC97534
0.6377 Remote Similarity NPC174964
0.6377 Remote Similarity NPC200243
0.6377 Remote Similarity NPC178383
0.6377 Remote Similarity NPC91387
0.6377 Remote Similarity NPC230704
0.6364 Remote Similarity NPC324607
0.6364 Remote Similarity NPC321732
0.6364 Remote Similarity NPC99264
0.6333 Remote Similarity NPC162685

  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 NPC314087 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
0.7755 Intermediate Similarity NPD384 Approved
0.7755 Intermediate Similarity NPD385 Approved
0.6875 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6615 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6615 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6538 Remote Similarity NPD386 Approved
0.6538 Remote Similarity NPD388 Approved
0.6515 Remote Similarity NPD4787 Phase 1
0.6418 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6418 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6377 Remote Similarity NPD3703 Phase 2
0.6364 Remote Similarity NPD3698 Phase 2
0.6349 Remote Similarity NPD371 Approved
0.6286 Remote Similarity NPD6117 Approved
0.6275 Remote Similarity NPD1462 Approved
0.6269 Remote Similarity NPD4244 Approved
0.6269 Remote Similarity NPD4245 Approved
0.6232 Remote Similarity NPD6113 Clinical (unspecified phase)
0.62 Remote Similarity NPD1460 Approved
0.6197 Remote Similarity NPD6116 Phase 1
0.6111 Remote Similarity NPD6118 Approved
0.6111 Remote Similarity NPD6115 Approved
0.6111 Remote Similarity NPD6697 Approved
0.6111 Remote Similarity NPD6114 Approved
0.6029 Remote Similarity NPD4789 Approved
0.6027 Remote Similarity NPD7645 Phase 2
0.6 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5946 Remote Similarity NPD7525 Registered
0.5915 Remote Similarity NPD7339 Approved
0.5915 Remote Similarity NPD6942 Approved
0.5909 Remote Similarity NPD8988 Clinical (unspecified phase)
0.589 Remote Similarity NPD3671 Phase 1
0.5849 Remote Similarity NPD367 Approved
0.5833 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5745 Remote Similarity NPD2272 Approved
0.5745 Remote Similarity NPD5383 Approved
0.5735 Remote Similarity NPD5360 Phase 3
0.5735 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5733 Remote Similarity NPD6928 Phase 2
0.5672 Remote Similarity NPD4224 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