NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	252.17
Volume:	266.061
LogP:	0.941
LogD:	1.502
LogS:	-1.194
# Rotatable Bonds:	2
TPSA:	60.69
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.652
Synthetic Accessibility Score:	4.85
Fsp3:	0.867
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.091
MDCK Permeability:	8.05532545200549e-06
Pgp-inhibitor:	0.0
Pgp-substrate:	0.036
Human Intestinal Absorption (HIA):	0.008
20% Bioavailability (F20%):	0.024
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.315
Plasma Protein Binding (PPB):	54.346256256103516%
Volume Distribution (VD):	0.917
Pgp-substrate:	43.01747131347656%

ADMET: Metabolism

CYP1A2-inhibitor:	0.024
CYP1A2-substrate:	0.35
CYP2C19-inhibitor:	0.019
CYP2C19-substrate:	0.833
CYP2C9-inhibitor:	0.012
CYP2C9-substrate:	0.068
CYP2D6-inhibitor:	0.003
CYP2D6-substrate:	0.061
CYP3A4-inhibitor:	0.571
CYP3A4-substrate:	0.241

ADMET: Excretion

Clearance (CL):	4.487
Half-life (T1/2):	0.599

ADMET: Toxicity

hERG Blockers:	0.042
Human Hepatotoxicity (H-HT):	0.399
Drug-inuced Liver Injury (DILI):	0.083
AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.092
Maximum Recommended Daily Dose:	0.818
Skin Sensitization:	0.357
Carcinogencity:	0.585
Eye Corrosion:	0.026
Eye Irritation:	0.336
Respiratory Toxicity:	0.919

Download Data

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

Natural Product: NPC254845

Natural Product ID:	NPC254845
*Common Name:**	Dichomitol
IUPAC Name:	(3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol
Synonyms:	Dichomitol
Standard InCHIKey:	RTRNIJJMGPYEML-JHOKLZQASA-N
Standard InCHI:	InChI=1S/C15H24O3/c1-14(8-17)5-10-11(6-14)15(2)4-3-9(7-16)12(15)13(10)18/h10-11,13,16-18H,3-8H2,1-2H3/t10-,11+,13+,14+,15-/m0/s1
SMILES:	OCC1=C2[C@H](O)[C@@H]3[C@H]([C@@]2(CC1)C)C[C@](C3)(C)CO
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL508756
PubChem CID:	11459417
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001550] Sesquiterpenoids [CHEMONTID:0002004] Triquinane sesquiterpenoids [CHEMONTID:0003583] Linear triquinanes

*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
NPO26683	Dichomitus squalens	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15620268]
NPO26683	Dichomitus squalens	Species	Polyporaceae	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	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT593	Organism	Bursaphelenchus xylophilus	Bursaphelenchus xylophilus	LC50	>	1000.0	ug.mL-1	PMID[570849]

☑ 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 NPC254845 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	193
0.1-0.2	2328
0.2-0.3	13895
0.3-0.4	12956
0.4-0.5	8130
0.5-0.6	4341
0.6-0.7	759
0.7-0.8	77
0.8-0.85	13
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8676	High Similarity	NPC477791
0.8592	High Similarity	NPC14352
0.8592	High Similarity	NPC234527
0.8529	High Similarity	NPC162309
0.8356	Intermediate Similarity	NPC313185
0.8243	Intermediate Similarity	NPC310643
0.8243	Intermediate Similarity	NPC126969
0.8219	Intermediate Similarity	NPC309178
0.8077	Intermediate Similarity	NPC472465
0.8056	Intermediate Similarity	NPC133873
0.8028	Intermediate Similarity	NPC167527
0.7887	Intermediate Similarity	NPC136813
0.7867	Intermediate Similarity	NPC60818
0.7867	Intermediate Similarity	NPC23231
0.7857	Intermediate Similarity	NPC238352
0.7857	Intermediate Similarity	NPC477009
0.7857	Intermediate Similarity	NPC19569
0.7831	Intermediate Similarity	NPC232747
0.7778	Intermediate Similarity	NPC224532
0.7733	Intermediate Similarity	NPC471659
0.7714	Intermediate Similarity	NPC309300
0.7703	Intermediate Similarity	NPC471662
0.7703	Intermediate Similarity	NPC41886
0.7671	Intermediate Similarity	NPC90115
0.7671	Intermediate Similarity	NPC217570
0.7639	Intermediate Similarity	NPC74885
0.7639	Intermediate Similarity	NPC308522
0.76	Intermediate Similarity	NPC310608
0.7532	Intermediate Similarity	NPC471658
0.75	Intermediate Similarity	NPC471661
0.7467	Intermediate Similarity	NPC469343
0.7429	Intermediate Similarity	NPC15152
0.7429	Intermediate Similarity	NPC63111
0.7361	Intermediate Similarity	NPC300442
0.7333	Intermediate Similarity	NPC471781
0.7326	Intermediate Similarity	NPC472466
0.7324	Intermediate Similarity	NPC474480
0.7324	Intermediate Similarity	NPC124112
0.7324	Intermediate Similarity	NPC473508
0.7317	Intermediate Similarity	NPC472473
0.7317	Intermediate Similarity	NPC471340
0.7317	Intermediate Similarity	NPC260852
0.7317	Intermediate Similarity	NPC477667
0.7308	Intermediate Similarity	NPC472472
0.7286	Intermediate Similarity	NPC234264
0.7286	Intermediate Similarity	NPC47840
0.7284	Intermediate Similarity	NPC472471
0.7284	Intermediate Similarity	NPC23852
0.7284	Intermediate Similarity	NPC209620
0.7273	Intermediate Similarity	NPC90453
0.7262	Intermediate Similarity	NPC293287
0.7262	Intermediate Similarity	NPC477668
0.7262	Intermediate Similarity	NPC152808
0.7241	Intermediate Similarity	NPC472468
0.7237	Intermediate Similarity	NPC471660
0.7222	Intermediate Similarity	NPC110241
0.7215	Intermediate Similarity	NPC31037
0.7215	Intermediate Similarity	NPC471454
0.7209	Intermediate Similarity	NPC97032
0.7195	Intermediate Similarity	NPC50964
0.7183	Intermediate Similarity	NPC210346
0.716	Intermediate Similarity	NPC324772
0.716	Intermediate Similarity	NPC26117
0.7125	Intermediate Similarity	NPC477514
0.7123	Intermediate Similarity	NPC261782
0.7123	Intermediate Similarity	NPC469326
0.7123	Intermediate Similarity	NPC61503
0.7123	Intermediate Similarity	NPC205618
0.7105	Intermediate Similarity	NPC470041
0.7093	Intermediate Similarity	NPC475991
0.7089	Intermediate Similarity	NPC247325
0.7089	Intermediate Similarity	NPC244488
0.7083	Intermediate Similarity	NPC474155
0.7083	Intermediate Similarity	NPC83200
0.7083	Intermediate Similarity	NPC473759
0.7083	Intermediate Similarity	NPC211291
0.7083	Intermediate Similarity	NPC133368
0.7079	Intermediate Similarity	NPC472467
0.7073	Intermediate Similarity	NPC320525
0.7059	Intermediate Similarity	NPC283655
0.7059	Intermediate Similarity	NPC166894
0.7059	Intermediate Similarity	NPC139724
0.7059	Intermediate Similarity	NPC178223
0.7059	Intermediate Similarity	NPC89069
0.7059	Intermediate Similarity	NPC277917
0.7051	Intermediate Similarity	NPC306727
0.7042	Intermediate Similarity	NPC471081
0.7042	Intermediate Similarity	NPC252809
0.7042	Intermediate Similarity	NPC162109
0.7037	Intermediate Similarity	NPC47982
0.7037	Intermediate Similarity	NPC109546
0.7037	Intermediate Similarity	NPC84694
0.7037	Intermediate Similarity	NPC30986
0.7037	Intermediate Similarity	NPC143182
0.7037	Intermediate Similarity	NPC81306
0.7037	Intermediate Similarity	NPC28862
0.7037	Intermediate Similarity	NPC209430
0.7027	Intermediate Similarity	NPC135650
0.7027	Intermediate Similarity	NPC272125
0.7027	Intermediate Similarity	NPC311736
0.7011	Intermediate Similarity	NPC170775
0.7	Intermediate Similarity	NPC475830
0.6988	Remote Similarity	NPC1272
0.6988	Remote Similarity	NPC133844
0.6988	Remote Similarity	NPC470614
0.6986	Remote Similarity	NPC219940
0.6986	Remote Similarity	NPC475704
0.6986	Remote Similarity	NPC300593
0.6974	Remote Similarity	NPC144647
0.6974	Remote Similarity	NPC471560
0.6974	Remote Similarity	NPC474900
0.6966	Remote Similarity	NPC37816
0.6957	Remote Similarity	NPC24443
0.6951	Remote Similarity	NPC80622
0.6951	Remote Similarity	NPC234193
0.6944	Remote Similarity	NPC147524
0.6933	Remote Similarity	NPC472253
0.6933	Remote Similarity	NPC472255
0.6933	Remote Similarity	NPC163290
0.6923	Remote Similarity	NPC472506
0.6923	Remote Similarity	NPC474140
0.6914	Remote Similarity	NPC477522
0.6914	Remote Similarity	NPC470944
0.6914	Remote Similarity	NPC472500
0.6914	Remote Similarity	NPC472499
0.6914	Remote Similarity	NPC87604
0.6914	Remote Similarity	NPC474216
0.6914	Remote Similarity	NPC475
0.6914	Remote Similarity	NPC472502
0.6905	Remote Similarity	NPC110778
0.6905	Remote Similarity	NPC477818
0.6905	Remote Similarity	NPC320548
0.6905	Remote Similarity	NPC474748
0.6905	Remote Similarity	NPC321385
0.6901	Remote Similarity	NPC475968
0.6901	Remote Similarity	NPC310228
0.6901	Remote Similarity	NPC5698
0.6901	Remote Similarity	NPC52431
0.6901	Remote Similarity	NPC122239
0.6892	Remote Similarity	NPC187619
0.6892	Remote Similarity	NPC287339
0.6889	Remote Similarity	NPC298919
0.6883	Remote Similarity	NPC34834
0.6875	Remote Similarity	NPC253190
0.6875	Remote Similarity	NPC152017
0.6875	Remote Similarity	NPC96319
0.6867	Remote Similarity	NPC264245
0.686	Remote Similarity	NPC261266
0.686	Remote Similarity	NPC6391
0.6857	Remote Similarity	NPC150713
0.6857	Remote Similarity	NPC29976
0.6849	Remote Similarity	NPC279200
0.6842	Remote Similarity	NPC96484
0.6842	Remote Similarity	NPC471238
0.6835	Remote Similarity	NPC469593
0.6835	Remote Similarity	NPC27395
0.6835	Remote Similarity	NPC469533
0.6835	Remote Similarity	NPC469534
0.6835	Remote Similarity	NPC329090
0.6829	Remote Similarity	NPC1319
0.6829	Remote Similarity	NPC301769
0.6829	Remote Similarity	NPC32758
0.6829	Remote Similarity	NPC31258
0.6829	Remote Similarity	NPC24504
0.6829	Remote Similarity	NPC476316
0.6824	Remote Similarity	NPC53011
0.6824	Remote Similarity	NPC37005
0.6824	Remote Similarity	NPC16887
0.6824	Remote Similarity	NPC154893
0.6824	Remote Similarity	NPC209802
0.6824	Remote Similarity	NPC124172
0.6818	Remote Similarity	NPC299527
0.6813	Remote Similarity	NPC469873
0.6806	Remote Similarity	NPC99487
0.6806	Remote Similarity	NPC66020
0.6806	Remote Similarity	NPC323153
0.68	Remote Similarity	NPC267027
0.6795	Remote Similarity	NPC164045
0.6795	Remote Similarity	NPC477792
0.6786	Remote Similarity	NPC101462
0.6786	Remote Similarity	NPC218616
0.6786	Remote Similarity	NPC189972
0.6786	Remote Similarity	NPC202389
0.6786	Remote Similarity	NPC49964
0.6786	Remote Similarity	NPC87489
0.6786	Remote Similarity	NPC296701
0.6782	Remote Similarity	NPC474832
0.6765	Remote Similarity	NPC192962
0.6761	Remote Similarity	NPC155025
0.6761	Remote Similarity	NPC10017
0.6757	Remote Similarity	NPC96793
0.6757	Remote Similarity	NPC323424
0.6753	Remote Similarity	NPC22301
0.6753	Remote Similarity	NPC474248
0.675	Remote Similarity	NPC32832
0.675	Remote Similarity	NPC328104
0.675	Remote Similarity	NPC319090
0.6747	Remote Similarity	NPC209944
0.6747	Remote Similarity	NPC241290
0.6747	Remote Similarity	NPC47149

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 NPC254845 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	200
0.1-0.2	3119
0.2-0.3	4159
0.3-0.4	1173
0.4-0.5	309
0.5-0.6	145
0.6-0.7	42
0.7-0.8	3
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
0.725	Intermediate Similarity	NPD6929	Approved
0.7176	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6931	Approved
0.716	Intermediate Similarity	NPD6930	Phase 2
0.7073	Intermediate Similarity	NPD4790	Discontinued
0.7	Intermediate Similarity	NPD5776	Phase 2
0.7	Intermediate Similarity	NPD6925	Approved
0.6951	Remote Similarity	NPD7332	Phase 2
0.6951	Remote Similarity	NPD7514	Phase 3
0.6914	Remote Similarity	NPD7145	Approved
0.6905	Remote Similarity	NPD5332	Approved
0.6905	Remote Similarity	NPD6695	Phase 3
0.6905	Remote Similarity	NPD5362	Discontinued
0.6905	Remote Similarity	NPD5331	Approved
0.6875	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6902	Approved
0.6835	Remote Similarity	NPD6926	Approved
0.6835	Remote Similarity	NPD6924	Approved
0.6824	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD4748	Discontinued
0.6744	Remote Similarity	NPD6893	Approved
0.6707	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6933	Approved
0.6667	Remote Similarity	NPD6898	Phase 1
0.6591	Remote Similarity	NPD7750	Discontinued
0.6591	Remote Similarity	NPD7524	Approved
0.6585	Remote Similarity	NPD6932	Approved
0.6552	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD6942	Approved
0.6543	Remote Similarity	NPD7339	Approved
0.6538	Remote Similarity	NPD6923	Approved
0.6538	Remote Similarity	NPD6922	Approved
0.6506	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD368	Approved
0.6456	Remote Similarity	NPD7143	Approved
0.6456	Remote Similarity	NPD7144	Approved
0.6429	Remote Similarity	NPD6683	Phase 2
0.6375	Remote Similarity	NPD7150	Approved
0.6375	Remote Similarity	NPD4243	Approved
0.6375	Remote Similarity	NPD7152	Approved
0.6375	Remote Similarity	NPD7151	Approved
0.6353	Remote Similarity	NPD4820	Approved
0.6353	Remote Similarity	NPD4822	Approved
0.6353	Remote Similarity	NPD7525	Registered
0.6353	Remote Similarity	NPD4821	Approved
0.6353	Remote Similarity	NPD4819	Approved
0.6353	Remote Similarity	NPD7509	Discontinued
0.6338	Remote Similarity	NPD342	Phase 1
0.631	Remote Similarity	NPD4271	Approved
0.631	Remote Similarity	NPD4268	Approved
0.6304	Remote Similarity	NPD7087	Discontinued
0.6292	Remote Similarity	NPD4249	Approved
0.625	Remote Similarity	NPD3665	Phase 1
0.625	Remote Similarity	NPD3133	Approved
0.625	Remote Similarity	NPD3666	Approved
0.6222	Remote Similarity	NPD4250	Approved
0.6222	Remote Similarity	NPD4251	Approved
0.622	Remote Similarity	NPD4785	Approved
0.622	Remote Similarity	NPD4784	Approved
0.6207	Remote Similarity	NPD4269	Approved
0.6207	Remote Similarity	NPD4270	Approved
0.6163	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6145	Remote Similarity	NPD5275	Approved
0.6145	Remote Similarity	NPD8264	Approved
0.6145	Remote Similarity	NPD4190	Phase 3
0.6129	Remote Similarity	NPD7637	Suspended
0.6067	Remote Similarity	NPD4786	Approved
0.6047	Remote Similarity	NPD4195	Approved
0.6023	Remote Similarity	NPD3667	Approved
0.6022	Remote Similarity	NPD5785	Approved
0.6022	Remote Similarity	NPD7136	Phase 2
0.602	Remote Similarity	NPD7639	Approved
0.602	Remote Similarity	NPD7640	Approved
0.6	Remote Similarity	NPD5363	Approved
0.5977	Remote Similarity	NPD4252	Approved
0.5955	Remote Similarity	NPD7154	Phase 3
0.5934	Remote Similarity	NPD5279	Phase 3
0.5934	Remote Similarity	NPD5786	Approved
0.5918	Remote Similarity	NPD7638	Approved
0.5914	Remote Similarity	NPD4753	Phase 2
0.5909	Remote Similarity	NPD4692	Approved
0.5909	Remote Similarity	NPD4139	Approved
0.5904	Remote Similarity	NPD4732	Discontinued
0.59	Remote Similarity	NPD7632	Discontinued
0.5895	Remote Similarity	NPD4202	Approved
0.5843	Remote Similarity	NPD4223	Phase 3
0.5843	Remote Similarity	NPD4221	Approved
0.5795	Remote Similarity	NPD5368	Approved
0.5778	Remote Similarity	NPD4788	Approved
0.5761	Remote Similarity	NPD3618	Phase 1
0.5745	Remote Similarity	NPD5328	Approved
0.5745	Remote Similarity	NPD6051	Approved
0.5743	Remote Similarity	NPD5211	Phase 2
0.573	Remote Similarity	NPD5369	Approved
0.5714	Remote Similarity	NPD4197	Approved
0.5682	Remote Similarity	NPD7645	Phase 2
0.5667	Remote Similarity	NPD6435	Approved
0.5663	Remote Similarity	NPD4787	Phase 1
0.566	Remote Similarity	NPD6371	Approved
0.5657	Remote Similarity	NPD4755	Approved
0.5652	Remote Similarity	NPD1696	Phase 3
0.5652	Remote Similarity	NPD5329	Approved
0.5644	Remote Similarity	NPD4159	Approved
0.5638	Remote Similarity	NPD6903	Approved
0.5631	Remote Similarity	NPD5141	Approved
0.5625	Remote Similarity	NPD6079	Approved
0.5618	Remote Similarity	NPD6928	Phase 2
0.5612	Remote Similarity	NPD4629	Approved
0.5612	Remote Similarity	NPD5210	Approved
0.56	Remote Similarity	NPD4219	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