NPASS Compound

Structure

CID242334 OpenBabel06191716042D 41 47 0 0 1 0 0 0 0 0999 V2000 4.7870 -3.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -1.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -4.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 -4.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -1.3886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6054 -2.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8029 -1.3889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9621 -3.9380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2488 -3.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6037 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8013 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -2.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6037 -2.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4072 -4.1675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4075 -3.2414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6037 -1.8518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0006 -1.8521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8030 -3.2419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8018 -1.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3951 -5.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -4.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -4.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -4.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 -1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -4.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -5.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -3.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 31 2 0 0 0 0 13 39 1 0 0 0 0 14 32 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 6 0 0 0 17 26 1 1 0 0 0 17 29 1 0 0 0 0 18 28 1 6 0 0 0 18 33 1 0 0 0 0 19 29 1 6 0 0 0 19 34 1 0 0 0 0 20 26 1 6 0 0 0 20 39 1 0 0 0 0 21 30 1 6 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 35 2 0 0 0 0 23 28 1 1 0 0 0 23 29 1 0 0 0 0 24 27 1 6 0 0 0 24 40 1 0 0 0 0 25 26 1 6 0 0 0 25 36 1 0 0 0 0 25 38 1 0 0 0 0 26 3 1 6 0 0 0 27 30 1 6 0 0 0 28 30 1 6 0 0 0 29 12 1 1 0 0 0 30 41 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	574.24
Volume:	551.051
LogP:	1.397
LogD:	0.439
LogS:	-3.932
# Rotatable Bonds:	5
TPSA:	165.26
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	11

MedChem Properties

QED Drug-Likeness Score:	0.354
Synthetic Accessibility Score:	7.047
Fsp3:	0.767
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.457
MDCK Permeability:	4.995004928787239e-05
Pgp-inhibitor:	0.045
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.02
20% Bioavailability (F20%):	0.145
30% Bioavailability (F30%):	0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.092
Plasma Protein Binding (PPB):	59.44413757324219%
Volume Distribution (VD):	1.035
Pgp-substrate:	32.79754638671875%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003
CYP1A2-substrate:	0.094
CYP2C19-inhibitor:	0.007
CYP2C19-substrate:	0.173
CYP2C9-inhibitor:	0.032
CYP2C9-substrate:	0.014
CYP2D6-inhibitor:	0.024
CYP2D6-substrate:	0.083
CYP3A4-inhibitor:	0.307
CYP3A4-substrate:	0.313

ADMET: Excretion

Clearance (CL):	2.563
Half-life (T1/2):	0.718

ADMET: Toxicity

hERG Blockers:	0.392
Human Hepatotoxicity (H-HT):	0.565
Drug-inuced Liver Injury (DILI):	0.479
AMES Toxicity:	0.538
Rat Oral Acute Toxicity:	0.978
Maximum Recommended Daily Dose:	0.968
Skin Sensitization:	0.249
Carcinogencity:	0.045
Eye Corrosion:	0.005
Eye Irritation:	0.021
Respiratory Toxicity:	0.986

Download Data

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

Natural Product: NPC242334

Natural Product ID:	NPC242334
*Common Name:**	Toosendanin
IUPAC Name:	n.a.
Synonyms:	Toosendanin
Standard InCHIKey:	NAHTXVIXCMUDLF-RFNFAWMESA-N
Standard InCHI:	InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
SMILES:	CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@]1(C)[C@@H]2C[C@H]([C@]1(C)[C@@H]3C(=O)[C@@H]([C@@]2(C)[C@@H](C[C@@H]3[C@]12O3)c1ccoc1)OC(=O)C)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL503044
PubChem CID:	9851101
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids [CHEMONTID:0002380] Limonoids

*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
NPO32938	cedrela spp.	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10820113]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	Brazilian	n.a.	PMID[15387656]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	ripe fruit	n.a.	PMID[16205005]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18078747]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[33253570]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[3701342]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8882438]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18932.1	Melia azedarach var. toosendan	Varieties	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18932.1	Melia azedarach var. toosendan	Varieties	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18932.1	Melia azedarach var. toosendan	Varieties	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26542	Rubia cordifolia	Species	Rubiaceae	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
EC50	5
ED50	2
Others	88

Activity Type	# Activity
Organism	95

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	7.1	hr	PMID[450666]
NPT1769	Organism	Mythimna separata	Mythimna separata	Activity	=	24.1	%	PMID[450668]
NPT1769	Organism	Mythimna separata	Mythimna separata	Activity	=	30.8	%	PMID[450668]
NPT1769	Organism	Mythimna separata	Mythimna separata	Activity	=	50.0	%	PMID[450668]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	48.1	%	PMID[450669]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	33.3	%	PMID[450669]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	27.6	%	PMID[450669]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	40.7	%	PMID[450670]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	35.7	%	PMID[450670]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	21.4	%	PMID[450670]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	44.8	%	PMID[450671]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	13.8	%	PMID[450671]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	6.7	%	PMID[450671]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	EC50	=	94.3	ppm	PMID[450672]
NPT1769	Organism	Mythimna separata	Mythimna separata	AFI	=	97.5	%	PMID[450673]
NPT176	Organism	Artemia salina	Artemia salina	LC50	<	1.0	ug.mL-1	PMID[450673]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	50.0	%	PMID[450674]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	31.0	%	PMID[450674]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	30.0	%	PMID[450674]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	48.0	%	PMID[450675]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	34.6	%	PMID[450675]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	17.9	%	PMID[450675]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	24.1	%	PMID[450676]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	53.8	%	PMID[450676]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	33.3	%	PMID[450676]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	46.4	%	PMID[450677]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	34.5	%	PMID[450677]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	30.0	%	PMID[450677]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	45.8	%	PMID[450678]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	58.7	%	PMID[450678]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	65.1	%	PMID[450678]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	71.8	%	PMID[450678]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	79.3	%	PMID[450678]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	87.8	%	PMID[450678]
NPT1643	Organism	Epilachna	Epilachna	AFI	=	54.8	%	PMID[450678]
NPT1643	Organism	Epilachna	Epilachna	AFI	=	78.2	%	PMID[450678]
NPT1643	Organism	Epilachna	Epilachna	AFI	=	90.7	%	PMID[450678]
NPT1643	Organism	Epilachna	Epilachna	ED50	=	3.69	microg/cm2	PMID[450679]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	EC50	=	66.0	ppm	PMID[450680]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	100.0	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	73.33	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	66.67	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	60.0	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	53.33	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	83.33	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	63.33	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	100.0	%	PMID[450681]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	96.67	%	PMID[450681]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	90.6	%	PMID[450681]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	87.1	%	PMID[450681]
NPT1643	Organism	Epilachna	Epilachna	ED50	=	3.69	ug	PMID[450682]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	EC50	=	48.0	ppm	PMID[450683]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	EC50	=	66.0	ppm	PMID[450683]
NPT780	Organism	Sitophilus zeamais	Sitophilus zeamais	EC50	=	100.0	ppm	PMID[450683]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	51.7	%	PMID[450684]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	27.6	%	PMID[450684]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	10.0	%	PMID[450684]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.0	%	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	4.17	%	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	16.7	%	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	864.0	hr	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	17.9	%	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	38.0	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	45.1	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	95.0	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	576.0	hr	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	564.0	hr	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.8	mm	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	6.1	mm	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	7.0	mm	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	11.2	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	17.0	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	21.5	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	LC50	=	7.0	ppm	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	89.0	%	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	70.0	%	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	40.0	%	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.57	cm	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.77	cm	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.98	cm	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	1.0	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.3	mg	PMID[450685]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	5.1	mg	PMID[450685]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	20.0	%	PMID[450686]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	10.0	%	PMID[450686]
NPT1769	Organism	Mythimna separata	Mythimna separata	mortality	=	50.0	%	PMID[450686]
NPT176	Organism	Artemia salina	Artemia salina	LC50	<	1.0	ug.mL-1	PMID[450687]

☑ 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 NPC242334 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	387
0.1-0.2	1598
0.2-0.3	3361
0.3-0.4	5903
0.4-0.5	10486
0.5-0.6	11938
0.6-0.7	7788
0.7-0.8	921
0.8-0.85	239
0.85-0.9	72
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8841	High Similarity	NPC259943
0.8834	High Similarity	NPC117986
0.8834	High Similarity	NPC290400
0.8834	High Similarity	NPC96443
0.878	High Similarity	NPC39986
0.878	High Similarity	NPC302369
0.878	High Similarity	NPC134254
0.8779	High Similarity	NPC105395
0.8743	High Similarity	NPC472650
0.872	High Similarity	NPC5741
0.869	High Similarity	NPC159232
0.8683	High Similarity	NPC271235
0.8675	High Similarity	NPC478178
0.8675	High Similarity	NPC214600
0.8671	High Similarity	NPC242068
0.8671	High Similarity	NPC247563
0.8659	High Similarity	NPC335761
0.8631	High Similarity	NPC470995
0.8606	High Similarity	NPC197596
0.8606	High Similarity	NPC5079
0.858	High Similarity	NPC160818
0.858	High Similarity	NPC169299
0.8554	High Similarity	NPC51568
0.8554	High Similarity	NPC165218
0.8554	High Similarity	NPC234660
0.8537	High Similarity	NPC249021
0.8529	High Similarity	NPC469848
0.8528	High Similarity	NPC471175
0.8521	High Similarity	NPC82602
0.8519	High Similarity	NPC84063
0.8512	High Similarity	NPC476850
0.8512	High Similarity	NPC472282
0.8512	High Similarity	NPC478179
0.8512	High Similarity	NPC476861
0.8503	High Similarity	NPC123088
0.8503	High Similarity	NPC476858
0.8503	High Similarity	NPC476857
0.8503	High Similarity	NPC476856
0.8497	Intermediate Similarity	NPC470938
0.8494	Intermediate Similarity	NPC472767
0.8494	Intermediate Similarity	NPC470939
0.8488	Intermediate Similarity	NPC470181
0.848	Intermediate Similarity	NPC236004
0.8476	Intermediate Similarity	NPC471169
0.8476	Intermediate Similarity	NPC107646
0.8476	Intermediate Similarity	NPC175964
0.8462	Intermediate Similarity	NPC160651
0.8462	Intermediate Similarity	NPC472673
0.8462	Intermediate Similarity	NPC471397
0.8452	Intermediate Similarity	NPC149945
0.8443	Intermediate Similarity	NPC469846
0.8438	Intermediate Similarity	NPC216755
0.8434	Intermediate Similarity	NPC475381
0.8434	Intermediate Similarity	NPC25255
0.8434	Intermediate Similarity	NPC472653
0.843	Intermediate Similarity	NPC262386
0.8424	Intermediate Similarity	NPC286722
0.8412	Intermediate Similarity	NPC472659
0.8405	Intermediate Similarity	NPC469503
0.8402	Intermediate Similarity	NPC472651
0.8402	Intermediate Similarity	NPC173516
0.8402	Intermediate Similarity	NPC476853
0.8383	Intermediate Similarity	NPC82851
0.8383	Intermediate Similarity	NPC6326
0.8383	Intermediate Similarity	NPC207978
0.8383	Intermediate Similarity	NPC193798
0.8383	Intermediate Similarity	NPC472668
0.8382	Intermediate Similarity	NPC478177
0.8373	Intermediate Similarity	NPC475295
0.8373	Intermediate Similarity	NPC473473
0.8373	Intermediate Similarity	NPC474932
0.8372	Intermediate Similarity	NPC471437
0.8372	Intermediate Similarity	NPC94763
0.8364	Intermediate Similarity	NPC209364
0.8363	Intermediate Similarity	NPC285227
0.8354	Intermediate Similarity	NPC282445
0.8353	Intermediate Similarity	NPC472652
0.8343	Intermediate Similarity	NPC97574
0.8343	Intermediate Similarity	NPC93172
0.8343	Intermediate Similarity	NPC23387
0.8333	Intermediate Similarity	NPC472139
0.8333	Intermediate Similarity	NPC224394
0.8333	Intermediate Similarity	NPC472654
0.8333	Intermediate Similarity	NPC477405
0.8333	Intermediate Similarity	NPC663
0.8333	Intermediate Similarity	NPC472669
0.8324	Intermediate Similarity	NPC167340
0.8323	Intermediate Similarity	NPC471174
0.8313	Intermediate Similarity	NPC472772
0.8303	Intermediate Similarity	NPC35000
0.8303	Intermediate Similarity	NPC469336
0.8302	Intermediate Similarity	NPC243577
0.8294	Intermediate Similarity	NPC472764
0.8293	Intermediate Similarity	NPC472672
0.8293	Intermediate Similarity	NPC246164
0.8284	Intermediate Similarity	NPC476860
0.8284	Intermediate Similarity	NPC276551
0.8284	Intermediate Similarity	NPC271657
0.8274	Intermediate Similarity	NPC211777
0.8274	Intermediate Similarity	NPC471166
0.8274	Intermediate Similarity	NPC471167
0.8274	Intermediate Similarity	NPC263432
0.8274	Intermediate Similarity	NPC470792
0.8274	Intermediate Similarity	NPC69028
0.8266	Intermediate Similarity	NPC471632
0.8266	Intermediate Similarity	NPC477824
0.8263	Intermediate Similarity	NPC475967
0.8253	Intermediate Similarity	NPC204663
0.8253	Intermediate Similarity	NPC41880
0.8253	Intermediate Similarity	NPC126723
0.8249	Intermediate Similarity	NPC186746
0.8246	Intermediate Similarity	NPC472766
0.8246	Intermediate Similarity	NPC472765
0.8246	Intermediate Similarity	NPC327922
0.8242	Intermediate Similarity	NPC30222
0.8242	Intermediate Similarity	NPC178932
0.8242	Intermediate Similarity	NPC253201
0.8242	Intermediate Similarity	NPC302054
0.8242	Intermediate Similarity	NPC57998
0.8235	Intermediate Similarity	NPC472670
0.8235	Intermediate Similarity	NPC470875
0.8235	Intermediate Similarity	NPC307781
0.8232	Intermediate Similarity	NPC272590
0.8225	Intermediate Similarity	NPC292389
0.8225	Intermediate Similarity	NPC471168
0.8225	Intermediate Similarity	NPC419
0.8225	Intermediate Similarity	NPC198047
0.8225	Intermediate Similarity	NPC469338
0.8214	Intermediate Similarity	NPC305016
0.8214	Intermediate Similarity	NPC470789
0.8204	Intermediate Similarity	NPC187149
0.8204	Intermediate Similarity	NPC195131
0.8204	Intermediate Similarity	NPC304692
0.8204	Intermediate Similarity	NPC299038
0.8193	Intermediate Similarity	NPC469850
0.8193	Intermediate Similarity	NPC92979
0.8187	Intermediate Similarity	NPC476224
0.8187	Intermediate Similarity	NPC472774
0.8187	Intermediate Similarity	NPC472775
0.8187	Intermediate Similarity	NPC100333
0.8182	Intermediate Similarity	NPC476940
0.8182	Intermediate Similarity	NPC75906
0.8182	Intermediate Similarity	NPC268905
0.8182	Intermediate Similarity	NPC476939
0.8176	Intermediate Similarity	NPC470940
0.8176	Intermediate Similarity	NPC469849
0.8176	Intermediate Similarity	NPC470182
0.8171	Intermediate Similarity	NPC476122
0.8171	Intermediate Similarity	NPC212257
0.8171	Intermediate Similarity	NPC156189
0.8171	Intermediate Similarity	NPC470997
0.8166	Intermediate Similarity	NPC200782
0.8166	Intermediate Similarity	NPC472771
0.8166	Intermediate Similarity	NPC18347
0.8166	Intermediate Similarity	NPC149896
0.8161	Intermediate Similarity	NPC469576
0.8155	Intermediate Similarity	NPC477403
0.8155	Intermediate Similarity	NPC237155
0.8155	Intermediate Similarity	NPC262872
0.8155	Intermediate Similarity	NPC475226
0.8155	Intermediate Similarity	NPC307383
0.8155	Intermediate Similarity	NPC474611
0.8144	Intermediate Similarity	NPC60973
0.8144	Intermediate Similarity	NPC104736
0.8137	Intermediate Similarity	NPC251865
0.8133	Intermediate Similarity	NPC98206
0.8133	Intermediate Similarity	NPC237259
0.8133	Intermediate Similarity	NPC34421
0.8125	Intermediate Similarity	NPC121158
0.8118	Intermediate Similarity	NPC472773
0.8118	Intermediate Similarity	NPC476197
0.8114	Intermediate Similarity	NPC469633
0.811	Intermediate Similarity	NPC125182
0.811	Intermediate Similarity	NPC69647
0.8107	Intermediate Similarity	NPC477402
0.8098	Intermediate Similarity	NPC221809
0.8098	Intermediate Similarity	NPC255414
0.8095	Intermediate Similarity	NPC45101
0.8095	Intermediate Similarity	NPC36655
0.8095	Intermediate Similarity	NPC195954
0.8095	Intermediate Similarity	NPC470118
0.8095	Intermediate Similarity	NPC470119
0.8095	Intermediate Similarity	NPC214495
0.8095	Intermediate Similarity	NPC475066
0.8095	Intermediate Similarity	NPC88007
0.8095	Intermediate Similarity	NPC472283
0.8095	Intermediate Similarity	NPC261597
0.8095	Intermediate Similarity	NPC194499
0.8084	Intermediate Similarity	NPC155939
0.8084	Intermediate Similarity	NPC44675
0.8084	Intermediate Similarity	NPC214541
0.8084	Intermediate Similarity	NPC141538
0.8084	Intermediate Similarity	NPC296807
0.8081	Intermediate Similarity	NPC473753
0.8081	Intermediate Similarity	NPC473766
0.8072	Intermediate Similarity	NPC476201
0.8072	Intermediate Similarity	NPC33938
0.807	Intermediate Similarity	NPC146991
0.8061	Intermediate Similarity	NPC469335
0.8061	Intermediate Similarity	NPC477404

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 NPC242334 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	323
0.1-0.2	1094
0.2-0.3	2282
0.3-0.4	2823
0.4-0.5	1733
0.5-0.6	681
0.6-0.7	198
0.7-0.8	13
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8415	Intermediate Similarity	NPD5761	Phase 2
0.8415	Intermediate Similarity	NPD5760	Phase 2
0.7809	Intermediate Similarity	NPD6764	Approved
0.7809	Intermediate Similarity	NPD6765	Approved
0.7637	Intermediate Similarity	NPD6784	Approved
0.7637	Intermediate Similarity	NPD6785	Approved
0.7596	Intermediate Similarity	NPD8434	Phase 2
0.759	Intermediate Similarity	NPD7236	Approved
0.7584	Intermediate Similarity	NPD7799	Discontinued
0.7471	Intermediate Similarity	NPD7239	Suspended
0.7446	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD7685	Pre-registration
0.7386	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD6273	Approved
0.734	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD8127	Discontinued
0.7093	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD7058	Phase 2
0.7079	Intermediate Similarity	NPD7057	Phase 3
0.7065	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD7819	Suspended
0.7059	Intermediate Similarity	NPD8313	Approved
0.7059	Intermediate Similarity	NPD8312	Approved
0.7043	Intermediate Similarity	NPD6559	Discontinued
0.7039	Intermediate Similarity	NPD7075	Discontinued
0.7033	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7435	Discontinued
0.6959	Remote Similarity	NPD4628	Phase 3
0.6944	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7507	Approved
0.6932	Remote Similarity	NPD7458	Discontinued
0.6923	Remote Similarity	NPD7199	Phase 2
0.6919	Remote Similarity	NPD3751	Discontinued
0.6915	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7319	Approved
0.6893	Remote Similarity	NPD6599	Discontinued
0.6885	Remote Similarity	NPD3787	Discontinued
0.6884	Remote Similarity	NPD7497	Discontinued
0.6882	Remote Similarity	NPD5844	Phase 1
0.6882	Remote Similarity	NPD5762	Approved
0.6882	Remote Similarity	NPD5763	Approved
0.6862	Remote Similarity	NPD7251	Discontinued
0.6854	Remote Similarity	NPD7411	Suspended
0.6833	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD7228	Approved
0.6825	Remote Similarity	NPD7808	Phase 3
0.6816	Remote Similarity	NPD6801	Discontinued
0.6812	Remote Similarity	NPD8404	Phase 2
0.6809	Remote Similarity	NPD6797	Phase 2
0.6802	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD4967	Phase 2
0.6796	Remote Similarity	NPD4965	Approved
0.6796	Remote Similarity	NPD4966	Approved
0.6778	Remote Similarity	NPD8455	Phase 2
0.6765	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7874	Approved
0.6763	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD3749	Approved
0.6755	Remote Similarity	NPD7074	Phase 3
0.6742	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD3226	Approved
0.674	Remote Similarity	NPD5402	Approved
0.6738	Remote Similarity	NPD3818	Discontinued
0.6734	Remote Similarity	NPD6777	Approved
0.6734	Remote Similarity	NPD6779	Approved
0.6734	Remote Similarity	NPD6776	Approved
0.6734	Remote Similarity	NPD6780	Approved
0.6734	Remote Similarity	NPD6778	Approved
0.6734	Remote Similarity	NPD6782	Approved
0.6734	Remote Similarity	NPD6781	Approved
0.6726	Remote Similarity	NPD4140	Approved
0.6722	Remote Similarity	NPD37	Approved
0.672	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD7696	Phase 3
0.6716	Remote Similarity	NPD7697	Approved
0.6716	Remote Similarity	NPD7698	Approved
0.6704	Remote Similarity	NPD7028	Phase 2
0.6702	Remote Similarity	NPD7054	Approved
0.6686	Remote Similarity	NPD6002	Phase 3
0.6686	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD6004	Phase 3
0.6686	Remote Similarity	NPD6005	Phase 3
0.6684	Remote Similarity	NPD7240	Approved
0.6683	Remote Similarity	NPD8320	Phase 1
0.6683	Remote Similarity	NPD8319	Approved
0.6683	Remote Similarity	NPD7871	Phase 2
0.6683	Remote Similarity	NPD7870	Phase 2
0.6667	Remote Similarity	NPD7472	Approved
0.6649	Remote Similarity	NPD6959	Discontinued
0.6648	Remote Similarity	NPD3817	Phase 2
0.6648	Remote Similarity	NPD6799	Approved
0.6631	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD6166	Phase 2
0.6631	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.663	Remote Similarity	NPD6234	Discontinued
0.6629	Remote Similarity	NPD5403	Approved
0.6628	Remote Similarity	NPD6100	Approved
0.6628	Remote Similarity	NPD6099	Approved
0.662	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD4380	Phase 2
0.661	Remote Similarity	NPD5401	Approved
0.661	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD7097	Phase 1
0.6598	Remote Similarity	NPD8150	Discontinued
0.6598	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD8368	Discontinued
0.6596	Remote Similarity	NPD7473	Discontinued
0.6595	Remote Similarity	NPD5494	Approved
0.659	Remote Similarity	NPD2346	Discontinued
0.6588	Remote Similarity	NPD6355	Discontinued
0.6585	Remote Similarity	NPD7701	Phase 2
0.658	Remote Similarity	NPD8407	Phase 2
0.6571	Remote Similarity	NPD3750	Approved
0.657	Remote Similarity	NPD7801	Approved
0.6568	Remote Similarity	NPD8032	Phase 2
0.6554	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7736	Approved
0.6536	Remote Similarity	NPD920	Approved
0.6536	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD8435	Approved
0.6522	Remote Similarity	NPD7768	Phase 2
0.6517	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD1471	Phase 3
0.6491	Remote Similarity	NPD5735	Approved
0.6488	Remote Similarity	NPD7999	Approved
0.6482	Remote Similarity	NPD6534	Approved
0.6482	Remote Similarity	NPD6535	Approved
0.6477	Remote Similarity	NPD7003	Approved
0.6474	Remote Similarity	NPD7033	Discontinued
0.6474	Remote Similarity	NPD2799	Discontinued
0.6474	Remote Similarity	NPD3748	Approved
0.6471	Remote Similarity	NPD6663	Approved
0.6471	Remote Similarity	NPD7961	Discontinued
0.6468	Remote Similarity	NPD7700	Phase 2
0.6468	Remote Similarity	NPD7699	Phase 2
0.6467	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD1549	Phase 2
0.6453	Remote Similarity	NPD6353	Approved
0.6452	Remote Similarity	NPD919	Approved
0.6449	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD8360	Approved
0.6447	Remote Similarity	NPD8361	Approved
0.6441	Remote Similarity	NPD6190	Approved
0.6437	Remote Similarity	NPD2796	Approved
0.6436	Remote Similarity	NPD7229	Phase 3
0.6436	Remote Similarity	NPD6232	Discontinued
0.6432	Remote Similarity	NPD3882	Suspended
0.6425	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD2533	Approved
0.6425	Remote Similarity	NPD2532	Approved
0.6425	Remote Similarity	NPD2534	Approved
0.6422	Remote Similarity	NPD6823	Phase 2
0.6412	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6411	Remote Similarity	NPD7783	Phase 2
0.6411	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD4107	Approved
0.64	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.64	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD7328	Approved
0.6398	Remote Similarity	NPD7327	Approved
0.6398	Remote Similarity	NPD7930	Approved
0.6394	Remote Similarity	NPD8151	Discontinued
0.6392	Remote Similarity	NPD6882	Approved
0.6359	Remote Similarity	NPD1934	Approved
0.6358	Remote Similarity	NPD7516	Approved
0.6353	Remote Similarity	NPD7095	Approved
0.6343	Remote Similarity	NPD1551	Phase 2
0.6341	Remote Similarity	NPD6370	Approved
0.6341	Remote Similarity	NPD3057	Approved
0.6331	Remote Similarity	NPD5736	Approved
0.6329	Remote Similarity	NPD6649	Approved
0.6329	Remote Similarity	NPD6650	Approved
0.6325	Remote Similarity	NPD1608	Approved
0.6324	Remote Similarity	NPD4580	Approved
0.6324	Remote Similarity	NPD1465	Phase 2
0.6316	Remote Similarity	NPD6798	Discontinued
0.6316	Remote Similarity	NPD3764	Approved
0.6316	Remote Similarity	NPD2313	Discontinued
0.6313	Remote Similarity	NPD643	Clinical (unspecified phase)
0.631	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6302	Remote Similarity	NPD7177	Discontinued
0.6296	Remote Similarity	NPD7907	Approved
0.6296	Remote Similarity	NPD1247	Approved
0.6293	Remote Similarity	NPD4482	Phase 3
0.6292	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD5327	Phase 3
0.628	Remote Similarity	NPD8033	Approved
0.628	Remote Similarity	NPD7503	Approved
0.628	Remote Similarity	NPD8380	Approved
0.628	Remote Similarity	NPD8379	Approved
0.628	Remote Similarity	NPD8296	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