NPASS Compound

Structure

NPC6278 OpenBabel06302215502D 63 67 0 0 1 0 0 0 0 0999 V2000 8.2125 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 1.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 -0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 -1.3795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3464 -1.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3464 -2.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4804 -3.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4804 -4.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -4.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -2.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7484 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -1.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7484 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -3.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -3.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -4.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -5.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -6.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -6.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -7.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -8.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -7.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -6.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -9.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3435 -1.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3435 -2.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5345 -2.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -3.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -4.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -5.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -4.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -4.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -4.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 -2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 -1.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -1.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -3.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -2.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -0.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 0.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -3.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 63 1 1 0 0 0 7 8 1 0 0 0 0 7 62 1 6 0 0 0 8 9 1 1 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 46 1 0 0 0 0 14 15 1 1 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 6 0 0 0 29 30 1 0 0 0 0 29 47 1 1 0 0 0 30 31 1 6 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 58 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	882.26
Volume:	843.123
LogP:	2.955
LogD:	1.845
LogS:	-3.619
# Rotatable Bonds:	21
TPSA:	292.96
# H-Bond Aceptor:	20
# H-Bond Donor:	7
# Rings:	5
# Heavy Atoms:	20

MedChem Properties

QED Drug-Likeness Score:	0.057
Synthetic Accessibility Score:	5.289
Fsp3:	0.349
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.502
MDCK Permeability:	5.8142915804637596e-05
Pgp-inhibitor:	0.078
Pgp-substrate:	0.995
Human Intestinal Absorption (HIA):	0.993
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.038
Plasma Protein Binding (PPB):	100.59680938720703%
Volume Distribution (VD):	0.433
Pgp-substrate:	4.265503406524658%

ADMET: Metabolism

CYP1A2-inhibitor:	0.047
CYP1A2-substrate:	0.058
CYP2C19-inhibitor:	0.213
CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.782
CYP2C9-substrate:	0.438
CYP2D6-inhibitor:	0.096
CYP2D6-substrate:	0.199
CYP3A4-inhibitor:	0.818
CYP3A4-substrate:	0.257

ADMET: Excretion

Clearance (CL):	4.924
Half-life (T1/2):	0.96

ADMET: Toxicity

hERG Blockers:	0.304
Human Hepatotoxicity (H-HT):	0.361
Drug-inuced Liver Injury (DILI):	0.108
AMES Toxicity:	0.366
Rat Oral Acute Toxicity:	0.053
Maximum Recommended Daily Dose:	0.05
Skin Sensitization:	0.971
Carcinogencity:	0.102
Eye Corrosion:	0.003
Eye Irritation:	0.014
Respiratory Toxicity:	0.015

Download Data

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

Natural Product: NPC6278

Natural Product ID:	NPC6278
*Common Name:**	JFUNTNHRWXZULB-OVPSZRCZSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	JFUNTNHRWXZULB-OVPSZRCZSA-N
Standard InCHI:	InChI=1S/C43H46O20/c1-23(45)59-40-39(54)37(52)32(20-44)60-42(40)63-43(22-58-35(50)15-8-24-4-11-27(46)12-5-24)41(61-36(51)17-10-26-7-14-29(48)31(19-26)56-3)38(53)33(62-43)21-57-34(49)16-9-25-6-13-28(47)30(18-25)55-2/h4-19,32-33,37-42,44,46-48,52-54H,20-22H2,1-3H3/b15-8+,16-9+,17-10+/t32-,33-,37-,38-,39+,40-,41+,42-,43+/m1/s1
SMILES:	CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@]1(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O1)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	24862643
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000476] Cinnamic acids and derivatives [CHEMONTID:0001391] Hydroxycinnamic acids and derivatives [CHEMONTID:0003002] Hydroxycinnamic acid esters [CHEMONTID:0000465] Coumaric 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
NPO5577	Methylobacterium rhodinum	Species	Methylobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15933032]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO11769	Eupatorium adenophorum	Species	Asteraceae	Eukaryota	Leaves	n.a.	n.a.	PMID[18620454]
NPO29034	Suberea mollis	Species	Aplysinellidae	Eukaryota	n.a.	red sea	n.a.	PMID[18656986]
NPO25024	Lycoris traubii	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19013823]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO29034	Suberea mollis	Species	Aplysinellidae	Eukaryota	n.a.	n.a.	n.a.	PMID[21542602]
NPO29034	Suberea mollis	Species	Aplysinellidae	Eukaryota	n.a.	Red Sea	n.a.	PMID[21542602]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO26970	Lygodium flexuosum	Species	Lygodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28862	Crotalaria anagyroides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO26970	Lygodium flexuosum	Species	Lygodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11769	Eupatorium adenophorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28862	Crotalaria anagyroides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29449	Boehmeria nivea	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29449	Boehmeria nivea	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28754	Thelephora palmata	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29188	Guatteria melosma	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29362	Euonymus sachalinensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28666	Strychnos staudtii	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29449	Boehmeria nivea	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26970	Lygodium flexuosum	Species	Lygodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29003	Croton poilanei	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14557	Dictyopteris undulata	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28820	Saccharum spontaneum	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5577	Methylobacterium rhodinum	Species	Methylobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO29034	Suberea mollis	Species	Aplysinellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25024	Lycoris traubii	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28984	Dasymaschalon sootepense	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21700	Capsicum tetragonum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11769	Eupatorium adenophorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28783	Dictyoloma incanescens	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29311	Securinega melanthesoides	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28862	Crotalaria anagyroides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29413	Lupinus paniculatus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29379	Felicia erigeroides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29046	Tsuga mertensiana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29199	Lobophytum chevalieri	Species	Alcyoniidae	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

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

☑ 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 NPC6278 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	320
0.1-0.2	1393
0.2-0.3	3500
0.3-0.4	8776
0.4-0.5	9660
0.5-0.6	6431
0.6-0.7	8300
0.7-0.8	3627
0.8-0.85	479
0.85-0.9	147
0.9-0.95	39
0.95-1	25

Similarity Score	Similarity Level	Natural Product ID

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 NPC6278 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	788
0.2-0.3	1720
0.3-0.4	2913
0.4-0.5	1921
0.5-0.6	1103
0.6-0.7	402
0.7-0.8	50
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage

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