NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	158.13
Volume:	179.164
LogP:	3.307
LogD:	2.61
LogS:	-2.585
# Rotatable Bonds:	7
TPSA:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.438
Synthetic Accessibility Score:	1.647
Fsp3:	0.889
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.387
MDCK Permeability:	2.8496564482338727e-05
Pgp-inhibitor:	0.004
Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.987
30% Bioavailability (F30%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.992
Plasma Protein Binding (PPB):	71.93903350830078%
Volume Distribution (VD):	1.037
Pgp-substrate:	40.88530349731445%

ADMET: Metabolism

CYP1A2-inhibitor:	0.98
CYP1A2-substrate:	0.443
CYP2C19-inhibitor:	0.613
CYP2C19-substrate:	0.38
CYP2C9-inhibitor:	0.318
CYP2C9-substrate:	0.466
CYP2D6-inhibitor:	0.052
CYP2D6-substrate:	0.127
CYP3A4-inhibitor:	0.058
CYP3A4-substrate:	0.188

ADMET: Excretion

Clearance (CL):	5.273
Half-life (T1/2):	0.63

ADMET: Toxicity

hERG Blockers:	0.06
Human Hepatotoxicity (H-HT):	0.014
Drug-inuced Liver Injury (DILI):	0.313
AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.032
Maximum Recommended Daily Dose:	0.012
Skin Sensitization:	0.856
Carcinogencity:	0.249
Eye Corrosion:	0.978
Eye Irritation:	0.99
Respiratory Toxicity:	0.192

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC286498

Natural Product ID:	NPC286498
*Common Name:**	Heptylacetate
IUPAC Name:	heptyl acetate
Synonyms:
Standard InCHIKey:	ZCZSIDMEHXZRLG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
SMILES:	CCCCCCCOC(=O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2228455
PubChem CID:	8159
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0001093] Carboxylic acid derivatives [CHEMONTID:0001238] Carboxylic acid esters

*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
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(99)00119-3]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15388977]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	stem	n.a.	PMID[17202689]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	pericarp	n.a.	PMID[20628994]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24175626]
NPO21355	Elsholtzia ciliata	Species	Lamiaceae	Eukaryota	Aerial Parts	n.a.	n.a.	PMID[32991171]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21355	Elsholtzia ciliata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21355	Elsholtzia ciliata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21355	Elsholtzia ciliata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21355	Elsholtzia ciliata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21355	Elsholtzia ciliata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ 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
Others	2
Potency	5

Activity Type	# Activity
Individual Protein	1
Organism	1
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	Activity	=	8.0	%	PMID[549979]
NPT593	Organism	Bursaphelenchus xylophilus	Bursaphelenchus xylophilus	mortality	=	7.4	%	PMID[549978]
NPT2	Others	Unspecified		Potency	n.a.	48978.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	4364.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	68589.6	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 NPC286498 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	1354
0.1-0.2	20323
0.2-0.3	13956
0.3-0.4	5744
0.4-0.5	963
0.5-0.6	187
0.6-0.7	114
0.7-0.8	29
0.8-0.85	16
0.85-0.9	2
0.9-0.95	4
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9688	High Similarity	NPC223374
0.9688	High Similarity	NPC301398
0.9688	High Similarity	NPC86545
0.9688	High Similarity	NPC196442
0.9394	High Similarity	NPC80641
0.9355	High Similarity	NPC40965
0.9118	High Similarity	NPC128996
0.9062	High Similarity	NPC322892
0.8788	High Similarity	NPC154396
0.8611	High Similarity	NPC80234
0.8529	High Similarity	NPC155872
0.8485	Intermediate Similarity	NPC147054
0.8378	Intermediate Similarity	NPC256163
0.8378	Intermediate Similarity	NPC250028
0.8378	Intermediate Similarity	NPC149299
0.8378	Intermediate Similarity	NPC40597
0.8333	Intermediate Similarity	NPC316546
0.8286	Intermediate Similarity	NPC154642
0.8286	Intermediate Similarity	NPC80396
0.8182	Intermediate Similarity	NPC12904
0.8158	Intermediate Similarity	NPC53541
0.8108	Intermediate Similarity	NPC223249
0.8065	Intermediate Similarity	NPC248233
0.8056	Intermediate Similarity	NPC14608
0.7949	Intermediate Similarity	NPC236579
0.7949	Intermediate Similarity	NPC203531
0.7941	Intermediate Similarity	NPC286695
0.7895	Intermediate Similarity	NPC165533
0.7838	Intermediate Similarity	NPC201622
0.7838	Intermediate Similarity	NPC54980
0.7838	Intermediate Similarity	NPC22903
0.7838	Intermediate Similarity	NPC305660
0.7632	Intermediate Similarity	NPC31551
0.7632	Intermediate Similarity	NPC219536
0.7632	Intermediate Similarity	NPC81263
0.7561	Intermediate Similarity	NPC47363
0.7561	Intermediate Similarity	NPC287231
0.7436	Intermediate Similarity	NPC12156
0.7436	Intermediate Similarity	NPC161097
0.7436	Intermediate Similarity	NPC28598
0.7419	Intermediate Similarity	NPC3693
0.7381	Intermediate Similarity	NPC145045
0.7381	Intermediate Similarity	NPC52700
0.7381	Intermediate Similarity	NPC105329
0.7381	Intermediate Similarity	NPC63182
0.7273	Intermediate Similarity	NPC159398
0.7222	Intermediate Similarity	NPC57499
0.7209	Intermediate Similarity	NPC249754
0.7209	Intermediate Similarity	NPC326957
0.7188	Intermediate Similarity	NPC166804
0.7143	Intermediate Similarity	NPC273545
0.7097	Intermediate Similarity	NPC110107
0.7073	Intermediate Similarity	NPC176500
0.7059	Intermediate Similarity	NPC127696
0.7045	Intermediate Similarity	NPC68577
0.7027	Intermediate Similarity	NPC289344
0.7027	Intermediate Similarity	NPC156630
0.6977	Remote Similarity	NPC308301
0.6977	Remote Similarity	NPC30195
0.6977	Remote Similarity	NPC12438
0.6977	Remote Similarity	NPC282440
0.697	Remote Similarity	NPC143211
0.6944	Remote Similarity	NPC41007
0.6944	Remote Similarity	NPC178643
0.6944	Remote Similarity	NPC168714
0.6944	Remote Similarity	NPC35371
0.6905	Remote Similarity	NPC317128
0.6889	Remote Similarity	NPC207815
0.6889	Remote Similarity	NPC223675
0.6889	Remote Similarity	NPC250919
0.6889	Remote Similarity	NPC26253
0.6875	Remote Similarity	NPC41485
0.6875	Remote Similarity	NPC32280
0.6774	Remote Similarity	NPC23508
0.6765	Remote Similarity	NPC281943
0.6765	Remote Similarity	NPC317739
0.6757	Remote Similarity	NPC140229
0.675	Remote Similarity	NPC225963
0.675	Remote Similarity	NPC301585
0.675	Remote Similarity	NPC474205
0.675	Remote Similarity	NPC113928
0.675	Remote Similarity	NPC201844
0.675	Remote Similarity	NPC94368
0.675	Remote Similarity	NPC261080
0.675	Remote Similarity	NPC279026
0.675	Remote Similarity	NPC301696
0.675	Remote Similarity	NPC154186
0.675	Remote Similarity	NPC14227
0.6744	Remote Similarity	NPC312547
0.6739	Remote Similarity	NPC142103
0.6739	Remote Similarity	NPC55678
0.6739	Remote Similarity	NPC305182
0.6667	Remote Similarity	NPC272426
0.6667	Remote Similarity	NPC106872
0.6667	Remote Similarity	NPC201132
0.6667	Remote Similarity	NPC127134
0.6596	Remote Similarity	NPC291724
0.6596	Remote Similarity	NPC274261
0.6596	Remote Similarity	NPC314084
0.6596	Remote Similarity	NPC287811
0.6591	Remote Similarity	NPC172042
0.65	Remote Similarity	NPC197039
0.6486	Remote Similarity	NPC108238
0.6486	Remote Similarity	NPC99700
0.6458	Remote Similarity	NPC310746
0.6444	Remote Similarity	NPC328497
0.6444	Remote Similarity	NPC324004
0.6429	Remote Similarity	NPC307783
0.6429	Remote Similarity	NPC149184
0.6429	Remote Similarity	NPC209970
0.6429	Remote Similarity	NPC196924
0.6429	Remote Similarity	NPC216630
0.6429	Remote Similarity	NPC171736
0.641	Remote Similarity	NPC321699
0.641	Remote Similarity	NPC155263
0.6389	Remote Similarity	NPC185041
0.6389	Remote Similarity	NPC225783
0.6389	Remote Similarity	NPC24506
0.6389	Remote Similarity	NPC236797
0.6389	Remote Similarity	NPC21374
0.6389	Remote Similarity	NPC147096
0.6389	Remote Similarity	NPC163556
0.6389	Remote Similarity	NPC112242
0.6364	Remote Similarity	NPC28246
0.6341	Remote Similarity	NPC214610
0.6341	Remote Similarity	NPC183424
0.6341	Remote Similarity	NPC294085
0.6341	Remote Similarity	NPC118968
0.6316	Remote Similarity	NPC474089
0.6316	Remote Similarity	NPC139569
0.6316	Remote Similarity	NPC474120
0.6304	Remote Similarity	NPC131770
0.6304	Remote Similarity	NPC216130
0.6304	Remote Similarity	NPC200618
0.6286	Remote Similarity	NPC88135
0.6286	Remote Similarity	NPC279895
0.6279	Remote Similarity	NPC144829
0.6279	Remote Similarity	NPC325102
0.6279	Remote Similarity	NPC67462
0.625	Remote Similarity	NPC74352
0.625	Remote Similarity	NPC8187
0.625	Remote Similarity	NPC203105
0.6216	Remote Similarity	NPC126915
0.6216	Remote Similarity	NPC281883
0.62	Remote Similarity	NPC320588
0.62	Remote Similarity	NPC53463
0.62	Remote Similarity	NPC469937
0.62	Remote Similarity	NPC23155
0.62	Remote Similarity	NPC289979
0.619	Remote Similarity	NPC152008
0.6176	Remote Similarity	NPC211250
0.617	Remote Similarity	NPC304162
0.617	Remote Similarity	NPC163345
0.6154	Remote Similarity	NPC317203
0.6136	Remote Similarity	NPC74845
0.6136	Remote Similarity	NPC19305
0.6136	Remote Similarity	NPC255837
0.6129	Remote Similarity	NPC61373
0.6098	Remote Similarity	NPC268826
0.6098	Remote Similarity	NPC73245
0.6078	Remote Similarity	NPC200845
0.6078	Remote Similarity	NPC10316
0.6078	Remote Similarity	NPC223677
0.6078	Remote Similarity	NPC28779
0.6078	Remote Similarity	NPC128061
0.6061	Remote Similarity	NPC8368
0.6053	Remote Similarity	NPC72324
0.6053	Remote Similarity	NPC152759
0.6053	Remote Similarity	NPC12231
0.6053	Remote Similarity	NPC139131
0.6053	Remote Similarity	NPC319034
0.6053	Remote Similarity	NPC175342
0.6053	Remote Similarity	NPC66124
0.6053	Remote Similarity	NPC1748
0.6053	Remote Similarity	NPC291158
0.6053	Remote Similarity	NPC272998
0.6053	Remote Similarity	NPC185538
0.6053	Remote Similarity	NPC193062
0.6053	Remote Similarity	NPC181516
0.6053	Remote Similarity	NPC205141
0.6047	Remote Similarity	NPC103286
0.6047	Remote Similarity	NPC163746
0.6047	Remote Similarity	NPC325452
0.6047	Remote Similarity	NPC248763
0.6042	Remote Similarity	NPC289388
0.6042	Remote Similarity	NPC90904
0.6	Remote Similarity	NPC8219
0.6	Remote Similarity	NPC71761
0.6	Remote Similarity	NPC134782
0.6	Remote Similarity	NPC474914
0.6	Remote Similarity	NPC474392
0.6	Remote Similarity	NPC55023
0.5952	Remote Similarity	NPC3531
0.5946	Remote Similarity	NPC5934
0.5946	Remote Similarity	NPC265882
0.5918	Remote Similarity	NPC244452
0.5909	Remote Similarity	NPC129972
0.5909	Remote Similarity	NPC301528
0.5909	Remote Similarity	NPC71317
0.587	Remote Similarity	NPC314679

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 NPC286498 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1710
0.1-0.2	5444
0.2-0.3	1374
0.3-0.4	430
0.4-0.5	132
0.5-0.6	41
0.6-0.7	17
0.7-0.8	2
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
0.7561	Intermediate Similarity	NPD2699	Approved
0.7045	Intermediate Similarity	NPD6125	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3206	Approved
0.6842	Remote Similarity	NPD370	Phase 3
0.6757	Remote Similarity	NPD900	Approved
0.675	Remote Similarity	NPD633	Phase 3
0.675	Remote Similarity	NPD9448	Phase 2
0.6667	Remote Similarity	NPD1461	Approved
0.6667	Remote Similarity	NPD907	Approved
0.6667	Remote Similarity	NPD8989	Approved
0.6667	Remote Similarity	NPD908	Approved
0.6429	Remote Similarity	NPD2270	Approved
0.6341	Remote Similarity	NPD9655	Approved
0.6304	Remote Similarity	NPD2266	Phase 2
0.6279	Remote Similarity	NPD387	Clinical (unspecified phase)
0.625	Remote Similarity	NPD9449	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD9636	Phase 2
0.62	Remote Similarity	NPD3730	Approved
0.62	Remote Similarity	NPD3728	Approved
0.619	Remote Similarity	NPD7536	Approved
0.6154	Remote Similarity	NPD9447	Approved
0.6053	Remote Similarity	NPD5383	Approved
0.6053	Remote Similarity	NPD2272	Approved
0.6	Remote Similarity	NPD3199	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD77	Approved
0.5952	Remote Similarity	NPD9450	Approved
0.5946	Remote Similarity	NPD8856	Phase 2
0.5918	Remote Similarity	NPD1400	Approved
0.5918	Remote Similarity	NPD1399	Approved
0.587	Remote Similarity	NPD634	Phase 3
0.5686	Remote Similarity	NPD631	Approved
0.5686	Remote Similarity	NPD630	Approved
0.5625	Remote Similarity	NPD5343	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