NPASS Compound

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: NPC35155

*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

Activity Type	# Activity
Potency	24

Activity Type	# Activity
Individual Protein	7
Others	17

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	65526.3	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	72936.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	65526.3	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	n.a.	58400.4	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	58400.4	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	58400.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	65004.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	58400.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	5840	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	65526.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1949.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	72936.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	52049.4	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	23249.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	46389.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	25878.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	36848.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13074.2	nM	PubChem BioAssay data set

☑ 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 NPC35155 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7389
0.1-0.2	27185
0.2-0.3	6851
0.3-0.4	923
0.4-0.5	239
0.5-0.6	80
0.6-0.7	22
0.7-0.8	4
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.913	High Similarity	NPC208021
0.875	High Similarity	NPC8368
0.8077	Intermediate Similarity	NPC127134
0.7826	Intermediate Similarity	NPC173862
0.75	Intermediate Similarity	NPC88135
0.75	Intermediate Similarity	NPC159398
0.7308	Intermediate Similarity	NPC110107
0.7037	Intermediate Similarity	NPC41485
0.7037	Intermediate Similarity	NPC32280
0.7037	Intermediate Similarity	NPC3693
0.6923	Remote Similarity	NPC8187
0.6923	Remote Similarity	NPC2419
0.6923	Remote Similarity	NPC23508
0.6786	Remote Similarity	NPC166804
0.6786	Remote Similarity	NPC201132
0.6774	Remote Similarity	NPC281883
0.6562	Remote Similarity	NPC147054
0.6552	Remote Similarity	NPC143211
0.6552	Remote Similarity	NPC248233
0.6538	Remote Similarity	NPC308490
0.6452	Remote Similarity	NPC5934
0.6429	Remote Similarity	NPC28246
0.6333	Remote Similarity	NPC281943
0.6333	Remote Similarity	NPC317739
0.6296	Remote Similarity	NPC30787
0.6296	Remote Similarity	NPC203105
0.6176	Remote Similarity	NPC325165
0.6129	Remote Similarity	NPC312003
0.6129	Remote Similarity	NPC127696
0.6087	Remote Similarity	NPC117411
0.6071	Remote Similarity	NPC184593
0.6061	Remote Similarity	NPC217218
0.6	Remote Similarity	NPC328688
0.6	Remote Similarity	NPC24967
0.6	Remote Similarity	NPC321699
0.6	Remote Similarity	NPC103612
0.6	Remote Similarity	NPC137050
0.6	Remote Similarity	NPC272307
0.5938	Remote Similarity	NPC265882
0.5938	Remote Similarity	NPC21374
0.5938	Remote Similarity	NPC302611
0.5926	Remote Similarity	NPC299484
0.5926	Remote Similarity	NPC37479
0.5862	Remote Similarity	NPC140389
0.5862	Remote Similarity	NPC88887
0.5806	Remote Similarity	NPC55956
0.5769	Remote Similarity	NPC37493
0.5769	Remote Similarity	NPC43196
0.5769	Remote Similarity	NPC163707
0.5758	Remote Similarity	NPC12904
0.5758	Remote Similarity	NPC40965
0.5714	Remote Similarity	NPC191084
0.5714	Remote Similarity	NPC39977
0.5714	Remote Similarity	NPC168052
0.5714	Remote Similarity	NPC250870
0.5714	Remote Similarity	NPC133819
0.5667	Remote Similarity	NPC211250
0.5625	Remote Similarity	NPC270334
0.5625	Remote Similarity	NPC232172
0.5625	Remote Similarity	NPC180423

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 NPC35155 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4789
0.1-0.2	3497
0.2-0.3	548
0.3-0.4	227
0.4-0.5	52
0.5-0.6	34
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8077	Intermediate Similarity	NPD8989	Approved
0.6774	Remote Similarity	NPD9636	Phase 2
0.6452	Remote Similarity	NPD8856	Phase 2
0.6	Remote Similarity	NPD370	Phase 3
0.5833	Remote Similarity	NPD8547	Phase 2
0.5769	Remote Similarity	NPD8224	Approved
0.5667	Remote Similarity	NPD8548	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD8992	Approved
0.5625	Remote Similarity	NPD9191	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