NPASS Compound

Structure

NPC486915 OpenBabel06302215502D 61 69 0 0 1 0 0 0 0 0999 V2000 -3.2213 -0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -0.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0465 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 0.0648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7699 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9908 -0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4654 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2395 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -1.9216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8454 -2.4788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3060 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -3.5409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1952 -4.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -3.9886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7665 -4.3473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3419 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -4.7265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4402 -5.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -5.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -4.5978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8752 -4.3473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3814 -5.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 -4.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -3.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -3.0284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3499 -3.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -2.9027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6585 -3.0627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4933 -3.4519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2478 -2.9236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0826 -3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1675 -2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -2.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 -4.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 -3.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 -2.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -2.4788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9216 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -4.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -4.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -4.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -3.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -1.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.0229 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 2 1 0 0 0 0 2 54 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 61 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 11 61 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 15 60 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 6 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 1 0 0 0 26 27 1 6 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 6 0 0 0 29 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 52 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 41 51 1 0 0 0 0 42 48 1 0 0 0 0 42 43 1 0 0 0 0 42 50 1 1 0 0 0 43 44 1 0 0 0 0 43 49 1 6 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 6 0 0 0 53 54 2 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	546.28
Volume:	550.583
LogP:	2.016
LogD:	0.3
LogS:	-4.121
# Rotatable Bonds:	4
TPSA:	150.59
# H-Bond Aceptor:	9
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	9

MedChem Properties

QED Drug-Likeness Score:	0.308
Synthetic Accessibility Score:	5.988
Fsp3:	0.767
Lipinski Rule-of-5:	Accepted
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:	-5.338
MDCK Permeability:	5.964941010461189e-05
Pgp-inhibitor:	0.89
Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.175
20% Bioavailability (F20%):	0.954
30% Bioavailability (F30%):	0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.377
Plasma Protein Binding (PPB):	36.65666198730469%
Volume Distribution (VD):	0.748
Pgp-substrate:	34.02605056762695%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006
CYP1A2-substrate:	0.123
CYP2C19-inhibitor:	0.017
CYP2C19-substrate:	0.439
CYP2C9-inhibitor:	0.01
CYP2C9-substrate:	0.064
CYP2D6-inhibitor:	0.002
CYP2D6-substrate:	0.078
CYP3A4-inhibitor:	0.469
CYP3A4-substrate:	0.369

ADMET: Excretion

Clearance (CL):	2.014
Half-life (T1/2):	0.786

ADMET: Toxicity

hERG Blockers:	0.042
Human Hepatotoxicity (H-HT):	0.906
Drug-inuced Liver Injury (DILI):	0.526
AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.725
Maximum Recommended Daily Dose:	0.733
Skin Sensitization:	0.174
Carcinogencity:	0.087
Eye Corrosion:	0.003
Eye Irritation:	0.027
Respiratory Toxicity:	0.479

Download Data

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

Natural Product: NPC486915

Natural Product ID:	NPC486915
*Common Name:**	PTKFEDGHUVZLPL-LLUYWJARSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	PTKFEDGHUVZLPL-LLUYWJARSA-N
Standard InCHI:	InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1
SMILES:	C/C/1=C[C@H](C)C[C@@]2(C)CC[C@H]([C@@]34CC[C@@](C)(C[C@H]([C@@H]5C(=O)C[C@](C)([C@H]([C@@H]6CC[C@@]7(CCC[C@@H]([C@@H](C)C(=O)O[C@@H]8C[C@@H]([C@@]9([C@@H]([C@H](C)CCO9)O)O)O[C@@H]8C=C1)O7)O6)O)O5)O3)O4)O2
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	6437385
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000147] Macrolides and analogues [CHEMONTID:0001803] Pectenotoxins and derivatives

*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
NPO40591	Poecillastra sp. + Jaspis sp.	Species Co-culture	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[8594149]

☑ 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
LD50	1
Others	58

Activity Type	# Activity
Cell Line	55
NON-MOLECULAR	2
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT394	Cell Line	EKVX	Homo sapiens	LC50	=	62.0	nM	PMID[8594149]
NPT379	Cell Line	HOP-62	Homo sapiens	LC50	=	25.1	nM	PMID[8594149]
NPT372	Cell Line	HOP-92	Homo sapiens	LC50	=	807.0	nM	PMID[8594149]
NPT407	Cell Line	COLO 205	Homo sapiens	LC50	=	7.82	nM	PMID[8594149]
NPT393	Cell Line	HCT-116	Homo sapiens	LC50	=	73.3	nM	PMID[8594149]
NPT395	Cell Line	SF-268	Homo sapiens	LC50	=	154.0	nM	PMID[8594149]
NPT399	Cell Line	SF-295	Homo sapiens	LC50	=	77.7	nM	PMID[8594149]
NPT375	Cell Line	Malme-3M	Homo sapiens	LC50	=	123.0	nM	PMID[8594149]
NPT387	Cell Line	M14	Homo sapiens	LC50	=	4730.0	nM	PMID[8594149]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	LC50	=	42.3	nM	PMID[8594149]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	LC50	=	55.2	nM	PMID[8594149]
NPT458	Cell Line	IGROV-1	Homo sapiens	LC50	=	67.3	nM	PMID[8594149]
NPT377	Cell Line	OVCAR-3	Homo sapiens	LC50	=	61.6	nM	PMID[8594149]
NPT376	Cell Line	A498	Homo sapiens	LC50	=	34.1	nM	PMID[8594149]
NPT308	Cell Line	CAKI-1	Homo sapiens	LC50	=	19.1	nM	PMID[8594149]
NPT406	Cell Line	RXF 393	Homo sapiens	LC50	=	30.0	nM	PMID[8594149]
NPT384	Cell Line	TK-10	Homo sapiens	LC50	=	72.5	nM	PMID[8594149]
NPT371	Cell Line	UO-31	Homo sapiens	LC50	=	56.3	nM	PMID[8594149]
NPT457	Cell Line	BT-549	Homo sapiens	LC50	=	62.7	nM	PMID[8594149]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT116	Cell Line	HL-60	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT111	Cell Line	K562	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT112	Cell Line	MOLT-4	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT385	Cell Line	SR	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT81	Cell Line	A549	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT405	Cell Line	NCI-H226	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT370	Cell Line	NCI-H23	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT388	Cell Line	NCI-H322M	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT397	Cell Line	NCI-H460	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT455	Cell Line	NCI-H522	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT391	Cell Line	HCC 2998	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT148	Cell Line	HCT-15	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT139	Cell Line	HT-29	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT386	Cell Line	KM12	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT323	Cell Line	SW-620	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT374	Cell Line	SF-539	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT383	Cell Line	SNB-19	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT380	Cell Line	U-251	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT390	Cell Line	LOX IMVI	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT403	Cell Line	UACC-257	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT398	Cell Line	UACC-62	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT456	Cell Line	OVCAR-4	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT382	Cell Line	OVCAR-5	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT381	Cell Line	OVCAR-8	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT146	Cell Line	SK-OV-3	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT401	Cell Line	786-0	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT369	Cell Line	ACHN	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT306	Cell Line	PC-3	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT90	Cell Line	DU-145	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT83	Cell Line	MCF7	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT367	Cell Line	MDA-N	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT396	Cell Line	T47D	Homo sapiens	LC50	>	10000.0	nM	PMID[8594149]
NPT176	Organism	Artemia salina	Artemia salina	LC50	<	0.1	ug.mL-1	PMID[8594149]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	77.9	nM	PMID[8594149]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	>	10000.0	nM	PMID[8594149]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	0.26	mg.kg-1	PMID[8594149]

☑ 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 NPC486915 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	281
0.1-0.2	1455
0.2-0.3	4871
0.3-0.4	9895
0.4-0.5	13863
0.5-0.6	8806
0.6-0.7	3307
0.7-0.8	218
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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 NPC486915 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	1582
0.2-0.3	4001
0.3-0.4	2306
0.4-0.5	662
0.5-0.6	272
0.6-0.7	74
0.7-0.8	11
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

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