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: NPC128996

*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
NPT232 Individual Protein Cannabinoid CB1 receptor Homo sapiens Inhibition = 10.0 % PMID[505553]
NPT1287 Individual Protein Cannabinoid CB2 receptor Homo sapiens Inhibition = 9.0 % PMID[505553]
NPT1260 Individual Protein Anandamide amidohydrolase Rattus norvegicus Inhibition < 0.0 % PMID[505553]
NPT4445 Individual Protein N-acylsphingosine-amidohydrolase Homo sapiens Inhibition = 68.0 % PMID[505553]

☑ 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 NPC128996 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
0.9412 High Similarity NPC301398
0.9412 High Similarity NPC86545
0.9412 High Similarity NPC196442
0.9412 High Similarity NPC223374
0.9118 High Similarity NPC286498
0.8718 High Similarity NPC203531
0.8718 High Similarity NPC236579
0.8611 High Similarity NPC80641
0.8529 High Similarity NPC40965
0.8293 Intermediate Similarity NPC287231
0.8293 Intermediate Similarity NPC47363
0.8286 Intermediate Similarity NPC322892
0.8205 Intermediate Similarity NPC161097
0.8205 Intermediate Similarity NPC256163
0.8205 Intermediate Similarity NPC250028
0.8205 Intermediate Similarity NPC12156
0.8205 Intermediate Similarity NPC165533
0.8205 Intermediate Similarity NPC149299
0.8205 Intermediate Similarity NPC28598
0.8205 Intermediate Similarity NPC40597
0.8056 Intermediate Similarity NPC154396
0.8 Intermediate Similarity NPC53541
0.7949 Intermediate Similarity NPC223249
0.7949 Intermediate Similarity NPC80234
0.7838 Intermediate Similarity NPC155872
0.7778 Intermediate Similarity NPC147054
0.7692 Intermediate Similarity NPC316546
0.7692 Intermediate Similarity NPC305660
0.7692 Intermediate Similarity NPC201622
0.7692 Intermediate Similarity NPC22903
0.7692 Intermediate Similarity NPC54980
0.7674 Intermediate Similarity NPC30195
0.7674 Intermediate Similarity NPC12438
0.7632 Intermediate Similarity NPC154642
0.7632 Intermediate Similarity NPC80396
0.7619 Intermediate Similarity NPC317128
0.7556 Intermediate Similarity NPC26253
0.75 Intermediate Similarity NPC31551
0.75 Intermediate Similarity NPC249754
0.75 Intermediate Similarity NPC219536
0.75 Intermediate Similarity NPC12904
0.7436 Intermediate Similarity NPC14608
0.7391 Intermediate Similarity NPC55678
0.7353 Intermediate Similarity NPC248233
0.7333 Intermediate Similarity NPC106872
0.7297 Intermediate Similarity NPC286695
0.7273 Intermediate Similarity NPC52700
0.7273 Intermediate Similarity NPC105329
0.7273 Intermediate Similarity NPC63182
0.7273 Intermediate Similarity NPC308301
0.7273 Intermediate Similarity NPC145045
0.725 Intermediate Similarity NPC197039
0.7234 Intermediate Similarity NPC287811
0.7174 Intermediate Similarity NPC223675
0.7174 Intermediate Similarity NPC207815
0.7143 Intermediate Similarity NPC149184
0.7143 Intermediate Similarity NPC216630
0.7143 Intermediate Similarity NPC171736
0.7143 Intermediate Similarity NPC307783
0.7143 Intermediate Similarity NPC196924
0.7143 Intermediate Similarity NPC209970
0.7111 Intermediate Similarity NPC324004
0.7111 Intermediate Similarity NPC328497
0.7111 Intermediate Similarity NPC326957
0.7105 Intermediate Similarity NPC474120
0.7105 Intermediate Similarity NPC139569
0.7105 Intermediate Similarity NPC474089
0.7083 Intermediate Similarity NPC310746
0.7073 Intermediate Similarity NPC81263
0.7045 Intermediate Similarity NPC273545
0.7 Intermediate Similarity NPC74352
0.6977 Remote Similarity NPC67462
0.6957 Remote Similarity NPC68577
0.6923 Remote Similarity NPC156630
0.6905 Remote Similarity NPC152008
0.6842 Remote Similarity NPC272998
0.6842 Remote Similarity NPC291158
0.6842 Remote Similarity NPC152759
0.6842 Remote Similarity NPC139131
0.6842 Remote Similarity NPC181516
0.6842 Remote Similarity NPC205141
0.6842 Remote Similarity NPC185538
0.6842 Remote Similarity NPC12231
0.6818 Remote Similarity NPC74845
0.68 Remote Similarity NPC289979
0.68 Remote Similarity NPC320588
0.68 Remote Similarity NPC53463
0.68 Remote Similarity NPC469937
0.68 Remote Similarity NPC23155
0.6765 Remote Similarity NPC3693
0.675 Remote Similarity NPC474392
0.675 Remote Similarity NPC474914
0.6667 Remote Similarity NPC261080
0.6667 Remote Similarity NPC223677
0.6667 Remote Similarity NPC474205
0.6667 Remote Similarity NPC301696
0.6667 Remote Similarity NPC305182
0.6667 Remote Similarity NPC28779
0.6667 Remote Similarity NPC10316
0.6667 Remote Similarity NPC200845
0.6667 Remote Similarity NPC201844
0.6667 Remote Similarity NPC301585
0.6667 Remote Similarity NPC154186
0.6667 Remote Similarity NPC279026
0.6667 Remote Similarity NPC14227
0.6667 Remote Similarity NPC113928
0.6667 Remote Similarity NPC159398
0.6667 Remote Similarity NPC8219
0.6667 Remote Similarity NPC57499
0.6667 Remote Similarity NPC128061
0.6667 Remote Similarity NPC225963
0.6667 Remote Similarity NPC142103
0.6667 Remote Similarity NPC90904
0.6591 Remote Similarity NPC71317
0.6591 Remote Similarity NPC301528
0.6591 Remote Similarity NPC129972
0.6591 Remote Similarity NPC176500
0.6579 Remote Similarity NPC126915
0.6579 Remote Similarity NPC272426
0.6571 Remote Similarity NPC166804
0.6531 Remote Similarity NPC291724
0.6531 Remote Similarity NPC274261
0.6531 Remote Similarity NPC314084
0.6522 Remote Similarity NPC282440
0.65 Remote Similarity NPC289344
0.65 Remote Similarity NPC97967
0.6486 Remote Similarity NPC127696
0.6471 Remote Similarity NPC110107
0.6458 Remote Similarity NPC250919
0.6458 Remote Similarity NPC304162
0.6444 Remote Similarity NPC19305
0.6444 Remote Similarity NPC255837
0.641 Remote Similarity NPC168714
0.641 Remote Similarity NPC35371
0.641 Remote Similarity NPC41007
0.641 Remote Similarity NPC178643
0.6389 Remote Similarity NPC143211
0.6383 Remote Similarity NPC21844
0.6364 Remote Similarity NPC103286
0.6364 Remote Similarity NPC163746
0.6316 Remote Similarity NPC225783
0.6316 Remote Similarity NPC147096
0.6316 Remote Similarity NPC24506
0.6316 Remote Similarity NPC112242
0.6316 Remote Similarity NPC163556
0.6316 Remote Similarity NPC236797
0.6316 Remote Similarity NPC185041
0.6304 Remote Similarity NPC312547
0.6304 Remote Similarity NPC469781
0.6286 Remote Similarity NPC32280
0.6286 Remote Similarity NPC41485
0.6279 Remote Similarity NPC214610
0.6279 Remote Similarity NPC118968
0.6279 Remote Similarity NPC94368
0.6279 Remote Similarity NPC183424
0.6279 Remote Similarity NPC294085
0.6275 Remote Similarity NPC309606
0.6275 Remote Similarity NPC71761
0.6275 Remote Similarity NPC39633
0.6275 Remote Similarity NPC139545
0.625 Remote Similarity NPC131770
0.625 Remote Similarity NPC324793
0.625 Remote Similarity NPC140229
0.625 Remote Similarity NPC477878
0.625 Remote Similarity NPC200618
0.625 Remote Similarity NPC216130
0.6222 Remote Similarity NPC325102
0.6222 Remote Similarity NPC144829
0.6216 Remote Similarity NPC281943
0.6216 Remote Similarity NPC317739
0.6182 Remote Similarity NPC470363
0.6176 Remote Similarity NPC23508
0.617 Remote Similarity NPC172042
0.6111 Remote Similarity NPC201132
0.6111 Remote Similarity NPC127134
0.6078 Remote Similarity NPC161366
0.6071 Remote Similarity NPC45097
0.6071 Remote Similarity NPC229252
0.6071 Remote Similarity NPC143857
0.6071 Remote Similarity NPC299730
0.6047 Remote Similarity NPC268826
0.6038 Remote Similarity NPC228473
0.6 Remote Similarity NPC319034
0.6 Remote Similarity NPC469373
0.6 Remote Similarity NPC66124
0.6 Remote Similarity NPC329181
0.6 Remote Similarity NPC72324
0.6 Remote Similarity NPC193062
0.6 Remote Similarity NPC99700
0.6 Remote Similarity NPC1748
0.6 Remote Similarity NPC319110
0.6 Remote Similarity NPC108238
0.5965 Remote Similarity NPC328776
0.5965 Remote Similarity NPC320305
0.5957 Remote Similarity NPC55023
0.5952 Remote Similarity NPC321699
0.5952 Remote Similarity NPC155263
0.5909 Remote Similarity NPC471282
0.5909 Remote Similarity NPC221022
0.5897 Remote Similarity NPC21374

  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 NPC128996 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
0.8293 Intermediate Similarity NPD2699 Approved
0.7692 Intermediate Similarity NPD3206 Approved
0.7333 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2270 Approved
0.6905 Remote Similarity NPD7536 Approved
0.6842 Remote Similarity NPD2272 Approved
0.6842 Remote Similarity NPD5383 Approved
0.68 Remote Similarity NPD3728 Approved
0.68 Remote Similarity NPD3730 Approved
0.6667 Remote Similarity NPD633 Phase 3
0.6667 Remote Similarity NPD9448 Phase 2
0.6667 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6579 Remote Similarity NPD907 Approved
0.6579 Remote Similarity NPD908 Approved
0.6579 Remote Similarity NPD1461 Approved
0.6341 Remote Similarity NPD370 Phase 3
0.6279 Remote Similarity NPD9655 Approved
0.6279 Remote Similarity NPD5799 Discontinued
0.625 Remote Similarity NPD2266 Phase 2
0.625 Remote Similarity NPD900 Approved
0.6222 Remote Similarity NPD387 Clinical (unspecified phase)
0.6154 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6111 Remote Similarity NPD8989 Approved
0.5965 Remote Similarity NPD3205 Discontinued
0.5918 Remote Similarity NPD5343 Approved
0.5882 Remote Similarity NPD29 Approved
0.5882 Remote Similarity NPD28 Approved
0.5833 Remote Similarity NPD634 Phase 3
0.5818 Remote Similarity NPD4279 Approved
0.5814 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5769 Remote Similarity NPD3186 Phase 1
0.575 Remote Similarity NPD9636 Phase 2
0.5714 Remote Similarity NPD9447 Approved
0.5625 Remote Similarity NPD6096 Approved
0.5625 Remote Similarity NPD6097 Approved
0.5614 Remote Similarity NPD3198 Approved
0.5614 Remote Similarity NPD4280 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