NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	632.43
Volume:	650.378
LogP:	5.76
LogD:	4.387
LogS:	-4.935
# Rotatable Bonds:	5
TPSA:	106.84
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	8
# Heavy Atoms:	8

MedChem Properties

QED Drug-Likeness Score:	0.356
Synthetic Accessibility Score:	7.353
Fsp3:	1.0
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:	-5.226
MDCK Permeability:	1.8060374713968486e-05
Pgp-inhibitor:	0.98
Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.284

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.006
Plasma Protein Binding (PPB):	91.4997329711914%
Volume Distribution (VD):	0.838
Pgp-substrate:	3.39388108253479%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.939
CYP2C19-inhibitor:	0.012
CYP2C19-substrate:	0.78
CYP2C9-inhibitor:	0.102
CYP2C9-substrate:	0.011
CYP2D6-inhibitor:	0.005
CYP2D6-substrate:	0.183
CYP3A4-inhibitor:	0.744
CYP3A4-substrate:	0.356

ADMET: Excretion

Clearance (CL):	2.656
Half-life (T1/2):	0.281

ADMET: Toxicity

hERG Blockers:	0.771
Human Hepatotoxicity (H-HT):	0.164
Drug-inuced Liver Injury (DILI):	0.152
AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.446
Maximum Recommended Daily Dose:	0.852
Skin Sensitization:	0.905
Carcinogencity:	0.087
Eye Corrosion:	0.003
Eye Irritation:	0.011
Respiratory Toxicity:	0.977

Download Data

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

Natural Product: NPC476510

Natural Product ID:	NPC476510
*Common Name:**	(2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-ethoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
IUPAC Name:	(2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-ethoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
Synonyms:
Standard InCHIKey:	MRIKBOXTIUZMQS-VPFAIBSMSA-N
Standard InCHI:	InChI=1S/C37H60O8/c1-9-42-32(5,6)29-22-16-20(2)28-33(7)14-15-36-19-35(36)13-12-25(43-30-27(40)26(39)21(38)17-41-30)31(3,4)23(35)10-11-24(36)34(33,8)18-37(28,44-22)45-29/h20-30,38-40H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,33-,34+,35-,36+,37-/m1/s1
SMILES:	CCOC(C)(C)[C@@H]1[C@H]2C[C@H]([C@@H]3[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4(C[C@@]3(O2)O1)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	44559103
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins [CHEMONTID:0001687] Cucurbitacin glycosides

*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
NPO39	Actaea asiatica	Species	Ranunculaceae	Eukaryota	roots, rhizomes	n.a.	n.a.	PMID[17067171]
NPO39	Actaea asiatica	Species	Ranunculaceae	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
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	11990	nM	PMID[17067171]
NPT2	Others	Unspecified		IC50	=	11790	nM	PMID[17067171]

☑ 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 NPC476510 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	632
0.1-0.2	5524
0.2-0.3	14422
0.3-0.4	9825
0.4-0.5	5472
0.5-0.6	3599
0.6-0.7	1984
0.7-0.8	819
0.8-0.85	194
0.85-0.9	69
0.9-0.95	114
0.95-1	43

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC142264
0.9889	High Similarity	NPC233649
0.9889	High Similarity	NPC470028
0.9775	High Similarity	NPC175
0.9775	High Similarity	NPC45959
0.9775	High Similarity	NPC252253
0.967	High Similarity	NPC475207
0.9667	High Similarity	NPC473067
0.9667	High Similarity	NPC473065
0.9667	High Similarity	NPC473064
0.9663	High Similarity	NPC473726
0.9663	High Similarity	NPC144790
0.9663	High Similarity	NPC149400
0.9663	High Similarity	NPC88962
0.957	High Similarity	NPC472081
0.957	High Similarity	NPC476512
0.957	High Similarity	NPC108227
0.956	High Similarity	NPC139271
0.956	High Similarity	NPC304011
0.9556	High Similarity	NPC179859
0.9556	High Similarity	NPC312678
0.9556	High Similarity	NPC174024
0.9556	High Similarity	NPC291547
0.9556	High Similarity	NPC473774
0.9556	High Similarity	NPC131693
0.9556	High Similarity	NPC475436
0.9556	High Similarity	NPC253268
0.9556	High Similarity	NPC473851
0.9556	High Similarity	NPC24960
0.9551	High Similarity	NPC307167
0.9551	High Similarity	NPC229801
0.9551	High Similarity	NPC210759
0.9468	High Similarity	NPC114700
0.9468	High Similarity	NPC310138
0.9468	High Similarity	NPC470029
0.9468	High Similarity	NPC134967
0.9457	High Similarity	NPC477223
0.9457	High Similarity	NPC477222
0.9451	High Similarity	NPC474399
0.9444	High Similarity	NPC250393
0.9444	High Similarity	NPC249204
0.9444	High Similarity	NPC297348
0.9444	High Similarity	NPC167644
0.9444	High Similarity	NPC234352
0.9444	High Similarity	NPC477547
0.9444	High Similarity	NPC325828
0.9444	High Similarity	NPC48339
0.9444	High Similarity	NPC177834
0.9444	High Similarity	NPC477451
0.9444	High Similarity	NPC141769
0.9444	High Similarity	NPC311246
0.9438	High Similarity	NPC473542
0.9438	High Similarity	NPC65550
0.9368	High Similarity	NPC476837
0.9368	High Similarity	NPC139181
0.9368	High Similarity	NPC97260
0.9348	High Similarity	NPC121453
0.9341	High Similarity	NPC264101
0.9341	High Similarity	NPC471464
0.9341	High Similarity	NPC30687
0.9341	High Similarity	NPC217205
0.9341	High Similarity	NPC291203
0.9341	High Similarity	NPC294686
0.9341	High Similarity	NPC477224
0.9341	High Similarity	NPC222731
0.9341	High Similarity	NPC3538
0.9341	High Similarity	NPC309866
0.9341	High Similarity	NPC305418
0.9341	High Similarity	NPC113500
0.9333	High Similarity	NPC204881
0.9333	High Similarity	NPC5632
0.9333	High Similarity	NPC473830
0.9333	High Similarity	NPC149966
0.9326	High Similarity	NPC82955
0.9326	High Similarity	NPC131466
0.9247	High Similarity	NPC307534
0.9247	High Similarity	NPC476112
0.9247	High Similarity	NPC274200
0.9239	High Similarity	NPC473727
0.9239	High Similarity	NPC107962
0.9239	High Similarity	NPC211354
0.9239	High Similarity	NPC475351
0.9239	High Similarity	NPC92196
0.9239	High Similarity	NPC6295
0.9239	High Similarity	NPC206003
0.9239	High Similarity	NPC107188
0.9239	High Similarity	NPC473610
0.9239	High Similarity	NPC19400
0.9231	High Similarity	NPC172838
0.9231	High Similarity	NPC137004
0.9222	High Similarity	NPC279329
0.9213	High Similarity	NPC281004
0.9158	High Similarity	NPC475574
0.9158	High Similarity	NPC476839
0.9158	High Similarity	NPC476838
0.9149	High Similarity	NPC473518
0.9149	High Similarity	NPC473616
0.914	High Similarity	NPC473601
0.914	High Similarity	NPC116756
0.914	High Similarity	NPC97700
0.914	High Similarity	NPC237071
0.914	High Similarity	NPC103616
0.914	High Similarity	NPC475625
0.914	High Similarity	NPC132080
0.914	High Similarity	NPC470865
0.914	High Similarity	NPC470863
0.914	High Similarity	NPC475643
0.914	High Similarity	NPC98018
0.914	High Similarity	NPC203434
0.914	High Similarity	NPC238796
0.914	High Similarity	NPC84111
0.914	High Similarity	NPC284104
0.914	High Similarity	NPC232037
0.914	High Similarity	NPC470864
0.914	High Similarity	NPC30856
0.914	High Similarity	NPC287483
0.914	High Similarity	NPC184617
0.914	High Similarity	NPC195297
0.914	High Similarity	NPC470866
0.914	High Similarity	NPC160426
0.914	High Similarity	NPC128572
0.9121	High Similarity	NPC36372
0.9121	High Similarity	NPC59006
0.9121	High Similarity	NPC293609
0.9111	High Similarity	NPC473472
0.9111	High Similarity	NPC20822
0.9111	High Similarity	NPC228059
0.9111	High Similarity	NPC102725
0.9101	High Similarity	NPC140446
0.9101	High Similarity	NPC43912
0.9053	High Similarity	NPC470030
0.9043	High Similarity	NPC470862
0.9043	High Similarity	NPC470861
0.9043	High Similarity	NPC232611
0.9043	High Similarity	NPC51520
0.9043	High Similarity	NPC115165
0.9043	High Similarity	NPC303069
0.9043	High Similarity	NPC83137
0.9022	High Similarity	NPC277774
0.9011	High Similarity	NPC223143
0.8947	High Similarity	NPC473638
0.8947	High Similarity	NPC291548
0.8936	High Similarity	NPC296936
0.8936	High Similarity	NPC156377
0.8925	High Similarity	NPC191915
0.8925	High Similarity	NPC473503
0.8925	High Similarity	NPC151214
0.8913	High Similarity	NPC473637
0.8913	High Similarity	NPC476668
0.8876	High Similarity	NPC290612
0.8842	High Similarity	NPC470591
0.883	High Similarity	NPC57964
0.883	High Similarity	NPC477494
0.883	High Similarity	NPC469710
0.883	High Similarity	NPC94582
0.8817	High Similarity	NPC476669
0.8764	High Similarity	NPC474156
0.8763	High Similarity	NPC477225
0.8737	High Similarity	NPC252056
0.8737	High Similarity	NPC473287
0.8723	High Similarity	NPC475325
0.8713	High Similarity	NPC476835
0.8681	High Similarity	NPC210658
0.8681	High Similarity	NPC161928
0.8681	High Similarity	NPC472396
0.8667	High Similarity	NPC232044
0.8667	High Similarity	NPC273290
0.866	High Similarity	NPC41843
0.8646	High Similarity	NPC210157
0.8617	High Similarity	NPC224003
0.8617	High Similarity	NPC323231
0.8617	High Similarity	NPC171741
0.8617	High Similarity	NPC470623
0.8617	High Similarity	NPC18724
0.8614	High Similarity	NPC476513
0.8587	High Similarity	NPC128475
0.8571	High Similarity	NPC31346
0.8571	High Similarity	NPC477172
0.8556	High Similarity	NPC227260
0.8539	High Similarity	NPC296734
0.8539	High Similarity	NPC470611
0.8539	High Similarity	NPC475388
0.8526	High Similarity	NPC267238
0.8526	High Similarity	NPC253611
0.8526	High Similarity	NPC148593
0.8526	High Similarity	NPC471373
0.8526	High Similarity	NPC77717
0.8511	High Similarity	NPC473066
0.85	High Similarity	NPC475521
0.8469	Intermediate Similarity	NPC20028
0.8438	Intermediate Similarity	NPC471429
0.8438	Intermediate Similarity	NPC471424
0.8438	Intermediate Similarity	NPC205129
0.8438	Intermediate Similarity	NPC471425
0.8438	Intermediate Similarity	NPC189575
0.8438	Intermediate Similarity	NPC106701
0.8431	Intermediate Similarity	NPC7213
0.8431	Intermediate Similarity	NPC472079
0.8416	Intermediate Similarity	NPC215408
0.837	Intermediate Similarity	NPC471240

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 NPC476510 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	601
0.1-0.2	4795
0.2-0.3	2662
0.3-0.4	571
0.4-0.5	325
0.5-0.6	151
0.6-0.7	29
0.7-0.8	13
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9444	High Similarity	NPD8171	Discontinued
0.85	High Similarity	NPD8170	Clinical (unspecified phase)
0.8315	Intermediate Similarity	NPD6928	Phase 2
0.7611	Intermediate Similarity	NPD8377	Approved
0.7611	Intermediate Similarity	NPD8294	Approved
0.7544	Intermediate Similarity	NPD8296	Approved
0.7544	Intermediate Similarity	NPD8380	Approved
0.7544	Intermediate Similarity	NPD8335	Approved
0.7544	Intermediate Similarity	NPD8379	Approved
0.7544	Intermediate Similarity	NPD8033	Approved
0.7544	Intermediate Similarity	NPD8378	Approved
0.7387	Intermediate Similarity	NPD8133	Approved
0.7353	Intermediate Similarity	NPD7991	Discontinued
0.7281	Intermediate Similarity	NPD7328	Approved
0.7281	Intermediate Similarity	NPD7327	Approved
0.7217	Intermediate Similarity	NPD7516	Approved
0.7191	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD1810	Approved
0.7065	Intermediate Similarity	NPD1811	Approved
0.686	Remote Similarity	NPD7507	Approved
0.6807	Remote Similarity	NPD7503	Approved
0.6739	Remote Similarity	NPD2687	Approved
0.6739	Remote Similarity	NPD2254	Approved
0.6739	Remote Similarity	NPD2686	Approved
0.6726	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD6412	Phase 2
0.6694	Remote Similarity	NPD7319	Approved
0.6613	Remote Similarity	NPD7736	Approved
0.661	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.66	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.66	Remote Similarity	NPD3669	Approved
0.6559	Remote Similarity	NPD4787	Phase 1
0.6535	Remote Similarity	NPD8449	Approved
0.6525	Remote Similarity	NPD6940	Discontinued
0.6491	Remote Similarity	NPD8174	Phase 2
0.6484	Remote Similarity	NPD8450	Suspended
0.6475	Remote Similarity	NPD6370	Approved
0.6429	Remote Similarity	NPD6115	Approved
0.6429	Remote Similarity	NPD6697	Approved
0.6429	Remote Similarity	NPD6114	Approved
0.6429	Remote Similarity	NPD6118	Approved
0.64	Remote Similarity	NPD8293	Discontinued
0.6383	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD6116	Phase 1
0.6311	Remote Similarity	NPD6054	Approved
0.6311	Remote Similarity	NPD6059	Approved
0.629	Remote Similarity	NPD8328	Phase 3
0.6264	Remote Similarity	NPD371	Approved
0.6224	Remote Similarity	NPD6117	Approved
0.6139	Remote Similarity	NPD7525	Registered
0.6129	Remote Similarity	NPD6015	Approved
0.6129	Remote Similarity	NPD6016	Approved
0.6111	Remote Similarity	NPD7492	Approved
0.6106	Remote Similarity	NPD1700	Approved
0.608	Remote Similarity	NPD5988	Approved
0.6063	Remote Similarity	NPD6616	Approved
0.6043	Remote Similarity	NPD7625	Phase 1
0.6032	Remote Similarity	NPD6067	Discontinued
0.602	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD7078	Approved
0.5979	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.5979	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.5963	Remote Similarity	NPD8034	Phase 2
0.5963	Remote Similarity	NPD8035	Phase 2
0.596	Remote Similarity	NPD3703	Phase 2
0.596	Remote Similarity	NPD3702	Approved
0.5948	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.5948	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.5932	Remote Similarity	NPD6686	Approved
0.5922	Remote Similarity	NPD1780	Approved
0.5922	Remote Similarity	NPD1779	Approved
0.5876	Remote Similarity	NPD4245	Approved
0.5876	Remote Similarity	NPD4244	Approved
0.5868	Remote Similarity	NPD8297	Approved
0.5868	Remote Similarity	NPD6882	Approved
0.5846	Remote Similarity	NPD6033	Approved
0.5806	Remote Similarity	NPD6009	Approved
0.5794	Remote Similarity	NPD6319	Approved
0.5789	Remote Similarity	NPD7638	Approved
0.5773	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD3698	Phase 2
0.5773	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.5761	Remote Similarity	NPD6123	Approved
0.5748	Remote Similarity	NPD8517	Approved
0.5748	Remote Similarity	NPD8513	Phase 3
0.5748	Remote Similarity	NPD8515	Approved
0.5748	Remote Similarity	NPD8516	Approved
0.5741	Remote Similarity	NPD7524	Approved
0.5739	Remote Similarity	NPD7639	Approved
0.5739	Remote Similarity	NPD7640	Approved
0.5728	Remote Similarity	NPD7645	Phase 2
0.5701	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5691	Remote Similarity	NPD4632	Approved
0.569	Remote Similarity	NPD4159	Approved
0.567	Remote Similarity	NPD5360	Phase 3
0.567	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD2267	Suspended
0.5667	Remote Similarity	NPD7320	Approved
0.5667	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5659	Remote Similarity	NPD7604	Phase 2
0.5657	Remote Similarity	NPD5777	Approved
0.5648	Remote Similarity	NPD8308	Discontinued
0.5641	Remote Similarity	NPD7632	Discontinued
0.563	Remote Similarity	NPD7128	Approved
0.563	Remote Similarity	NPD6402	Approved
0.563	Remote Similarity	NPD6008	Approved
0.563	Remote Similarity	NPD5739	Approved
0.563	Remote Similarity	NPD6675	Approved
0.562	Remote Similarity	NPD6372	Approved
0.562	Remote Similarity	NPD6373	Approved
0.562	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD7338	Clinical (unspecified phase)

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