NPASS Compound

Natural Product: NPC481235

Natural Product ID	NPC481235
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	KVCWSRZTJGVXQK-ZNTLCHEGSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 109114 0 0 0 0 0 0 0 0999 V2000 -7.5353 2.5174 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6561 1.3739 -0.8081 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5321 0.3292 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7393 -0.0905 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -0.6579 0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6042 -0.4256 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 -0.8824 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 -0.2192 0.8739 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1792 1.2066 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -0.0878 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 0.1590 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 0.3128 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 0.0263 -0.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1296 -0.2705 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4735 -1.3969 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 0.9999 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 1.1217 -0.8519 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7294 0.8058 0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1016 -0.3892 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.2456 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -1.6320 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -0.4074 1.0252 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0012 -1.5973 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -1.2782 1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -0.9131 0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4221 -2.2241 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 0.5308 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 1.2854 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 2.2941 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 0.8453 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 -0.2283 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.7475 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2128 -1.8844 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4436 -2.3820 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6080 -1.7651 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4854 -0.6270 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2269 -0.1499 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6413 0.0232 0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4746 1.1789 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8406 -2.2922 -1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 2.4167 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 2.6922 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 1.6989 -2.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 4.0937 -2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -0.2213 -0.4589 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3788 0.7926 -1.2776 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7498 0.1408 -2.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 1.8567 -1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5871 -2.1602 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 -2.7720 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0643 -2.8486 1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6828 2.3795 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4294 3.5057 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4445 2.5601 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2365 1.7371 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8681 -0.4678 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4247 0.8749 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3100 -0.8468 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6796 0.7925 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1113 -1.0454 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 0.6178 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 -1.9862 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 -0.5966 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 1.9210 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 1.2441 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 1.6031 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 0.2473 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 -0.2853 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 1.3813 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 1.0110 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -1.1609 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 -2.3332 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -1.7198 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 0.9698 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 1.8398 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 0.4349 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.7383 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.2301 3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 0.5183 3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 0.1276 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -1.6431 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -2.5653 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 -1.6696 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.4983 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 -2.5488 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -1.6958 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 -0.5609 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -2.2374 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -2.0992 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 -2.6765 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -2.9473 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3327 1.4077 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 -0.7658 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 -2.3764 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5192 -3.2888 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1934 0.7475 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4195 1.6133 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8464 1.9153 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8563 0.8713 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1035 -2.2565 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 4.7684 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 4.3149 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 4.2407 -3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -1.1760 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8193 -0.1583 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 -0.7891 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5730 0.7875 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 2.2512 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6109 -3.6992 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 18 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 35 40 1 0 17 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 10 45 1 0 45 46 1 0 46 47 1 0 46 48 1 6 5 49 1 6 49 50 2 0 49 51 1 0 46 2 1 0 45 5 1 0 25 8 1 0 37 32 1 0 25 13 1 0 22 14 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 6 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 9 64 1 0 9 65 1 0 9 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 1 15 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 6 18 77 1 1 20 78 1 0 20 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 21 83 1 0 22 84 1 1 23 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 26 89 1 0 26 90 1 0 26 91 1 0 30 92 1 0 31 93 1 0 33 94 1 0 34 95 1 0 37 96 1 0 39 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 44101 1 0 44102 1 0 44103 1 0 45104 1 6 47105 1 0 47106 1 0 47107 1 0 48108 1 0 51109 1 0 M END

Standard InCHIKey	KVCWSRZTJGVXQK-ZNTLCHEGSA-N
Standard InCHI	InChI=1S/C42H58O9/c1-24-16-19-42(36(46)47)21-20-39(6)27(34(42)41(24,8)48)12-14-32-38(5)23-30(50-25(2)43)35(37(3,4)31(38)17-18-40(32,39)7)51-33(45)15-11-26-10-13-28(44)29(22-26)49-9/h10-13,15,22,24,30-32,34-35,44,48H,14,16-21,23H2,1-9H3,(H,46,47)/b15-11+/t24-,30-,31+,32-,34-,35+,38+,39-,40-,41-,42+/m1/s1
SMILES	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccc(c(c3)OC)O)OC(=O)C)[C@@H]2[C@]1(C)O)C(=O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO25638	Myrianthus arboreus	Species	Urticaceae	Eukaryota	Root Bark	n.a.	n.a.	PMID[30336025]
NPO25638	Myrianthus arboreus	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25638	Myrianthus arboreus	Species	Urticaceae	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	Organism Name	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
FC	4
EC50	1
IC50	1
Inhibition	1

Activity Type	# Activity
Individual protein	2
Protein family	1
Single protein	3
Others	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6482	Individual protein	Glucose-6-phosphatase	Rattus norvegicus	IC50	=	4800.0	nM	PMID[30336025]
NPT6482	Individual protein	Glucose-6-phosphatase	Rattus norvegicus	Inhibition	=	18.0	%	PMID[30336025]
NPT1572	Protein family	Glycogen synthase kinase-3	Homo sapiens	FC	=	2.0	n.a.	PMID[30336025]
NPT25777	Single protein	RAC-alpha serine/threonine-protein kinase	Rattus norvegicus	FC	=	2.2	n.a.	PMID[30336025]
NPT28116	Single protein	Glycogen [starch] synthase, liver	Homo sapiens	EC50	=	4100.0	nM	PMID[30336025]
NPT28116	Single protein	Glycogen [starch] synthase, liver	Homo sapiens	FC	=	1.5	n.a.	PMID[30336025]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	n.a.	FC	=	2.2	n.a.	PMID[30336025]

In vivo activity

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

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC481235 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6515
0.1-0.2	38383
0.2-0.3	4425
0.3-0.4	413
0.4-0.5	80
0.5-0.6	31
0.6-0.7	7
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC481234
0.8	Intermediate Similarity	NPC479431
0.6796	Remote Similarity	NPC25491
0.6667	Remote Similarity	NPC118033
0.6667	Remote Similarity	NPC482051
0.6574	Remote Similarity	NPC601567
0.6574	Remote Similarity	NPC606631
0.6538	Remote Similarity	NPC482052
0.6509	Remote Similarity	NPC610795
0.5963	Remote Similarity	NPC482049
0.5963	Remote Similarity	NPC482050
0.56	Remote Similarity	NPC54909
0.56	Remote Similarity	NPC233012
0.5586	Remote Similarity	NPC304110
0.5586	Remote Similarity	NPC27518
0.5586	Remote Similarity	NPC611516
0.5495	Remote Similarity	NPC172311
0.5495	Remote Similarity	NPC479744
0.5495	Remote Similarity	NPC605663
0.5431	Remote Similarity	NPC310729
0.5431	Remote Similarity	NPC150310
0.5345	Remote Similarity	NPC206232
0.5345	Remote Similarity	NPC14515
0.531	Remote Similarity	NPC205392
0.531	Remote Similarity	NPC105942
0.531	Remote Similarity	NPC132126
0.5263	Remote Similarity	NPC479739
0.5263	Remote Similarity	NPC178093
0.52	Remote Similarity	NPC296164
0.5179	Remote Similarity	NPC22676
0.5172	Remote Similarity	NPC479745
0.5146	Remote Similarity	NPC327179
0.5091	Remote Similarity	NPC173569
0.5089	Remote Similarity	NPC171007
0.5089	Remote Similarity	NPC190849
0.5086	Remote Similarity	NPC324798
0.5086	Remote Similarity	NPC479742
0.5085	Remote Similarity	NPC487488
0.5085	Remote Similarity	NPC487489
0.505	Remote Similarity	NPC157113

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC481235 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3041
0.1-0.2	6019
0.2-0.3	89
0.3-0.4	0
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
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
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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