NPASS Compound

Natural Product: NPC610296

Natural Product ID	NPC610296
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HFXNSSUZFCOFIY-XOHMQVQDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL510627
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 96102 0 0 0 0 0 0 0 0999 V2000 -7.1200 0.2106 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -0.3315 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5168 -1.3599 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -1.7092 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -0.4835 -0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4998 0.7665 0.1306 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9334 1.9471 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 2.0847 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 0.7703 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 0.8291 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -0.3040 -1.0712 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3785 -0.2453 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.0164 -0.5827 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3772 -1.1994 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -1.1651 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 -0.1192 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6945 -0.0020 -0.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7364 -0.3055 -0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5176 0.8358 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5877 0.6756 0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8461 1.2768 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6928 2.6281 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 -0.7080 1.3268 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0674 -0.8997 2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5930 -1.7954 0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7756 -2.3197 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6288 -1.3783 -0.7213 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9066 -2.4925 -1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 1.2050 -0.4761 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4417 2.0755 0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.1851 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7307 2.3207 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -1.6187 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -1.5453 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -0.5190 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2633 -0.9147 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -1.9165 1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 0.7980 0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3448 2.0528 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 0.7727 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3444 -0.4954 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6324 -0.9376 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0141 -0.4852 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9598 -1.3099 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1395 -0.5099 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2533 -0.9671 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8687 0.8163 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5413 0.8911 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1658 -0.1715 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5519 -0.2270 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0170 1.2938 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -1.0498 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 -2.2781 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -2.3438 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -2.3357 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -0.5254 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 0.8730 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 1.6398 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 2.8788 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 2.3707 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 2.8808 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 1.8274 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -0.1556 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 0.0885 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -2.1528 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 -0.9477 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -0.4310 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 -0.5946 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3796 1.3193 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0969 0.7956 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7226 1.1445 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8873 3.2084 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8884 -0.7757 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6850 -1.8315 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1099 -2.6544 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8083 -2.2885 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2061 -0.9685 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -3.2490 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 1.6912 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1916 2.5279 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 1.2424 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 2.0919 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -2.0987 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -2.3448 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -1.2128 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 -2.5525 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -0.2765 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4568 2.6924 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1836 1.6797 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 0.8207 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8234 -1.2985 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3278 -0.3501 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5922 -2.0517 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8718 -2.4056 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5482 1.2109 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9934 1.6166 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 16 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 11 33 1 0 33 34 1 0 34 35 1 0 35 36 1 1 36 37 2 0 6 38 1 0 38 39 1 1 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 38 2 1 0 48 43 1 0 42 2 1 0 35 5 1 0 35 9 1 0 31 13 1 0 27 18 1 0 1 49 1 0 1 50 1 0 1 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 6 6 57 1 1 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 10 62 1 0 11 63 1 6 13 64 1 6 15 65 1 0 15 66 1 0 16 67 1 1 18 68 1 1 20 69 1 1 21 70 1 0 21 71 1 0 22 72 1 0 23 73 1 1 24 74 1 0 25 75 1 1 26 76 1 0 27 77 1 6 28 78 1 0 29 79 1 6 30 80 1 0 31 81 1 1 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 36 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 41 91 1 0 41 92 1 0 42 93 1 6 44 94 1 0 48 95 1 0 48 96 1 0 M END

Standard InCHIKey	HFXNSSUZFCOFIY-XOHMQVQDSA-N
Standard InCHI	InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19+,20-,21+,22+,23+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-/m0/s1
SMILES	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

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
NPO47204	Securigera varia (L.) Lassen	Genus	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO57975	Coronilla coronata L.	Genus	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO49491	Coronilla minima L.	Genus	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO59851	Coronilla vaginalis Lam.	Genus	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
Activity	3
ED50	1
T/C	1

Activity Type	# Activity
Cell line	3
Non-molecular	2

Molecular-level activity

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

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT319	Cell line	B16	Mus musculus	Activity	n.a.	n.a.	n.a.	DOI[10.1021/np50003a009]
NPT137	Cell line	L1210	Mus musculus	Activity	n.a.	n.a.	n.a.	DOI[10.1021/np50003a009]
NPT168	Cell line	P388	Mus musculus	T/C	=	133.0	%	DOI[10.1021/np50003a009]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	0.1	ug ml-1	DOI[10.1021/np50003a009]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	n.a.	n.a.	n.a.	DOI[10.1021/np50003a009]

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 NPC610296 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	16782
0.1-0.2	27817
0.2-0.3	4392
0.3-0.4	668
0.4-0.5	105
0.5-0.6	72
0.6-0.7	20
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	Natural Product ID
0.7738	Intermediate Similarity	NPC604978
0.6667	Remote Similarity	NPC30483
0.6667	Remote Similarity	NPC470897
0.6374	Remote Similarity	NPC480914
0.6311	Remote Similarity	NPC194716
0.6176	Remote Similarity	NPC475590
0.6154	Remote Similarity	NPC84987
0.6095	Remote Similarity	NPC486150
0.6087	Remote Similarity	NPC5311
0.6087	Remote Similarity	NPC77299
0.6087	Remote Similarity	NPC480906
0.6058	Remote Similarity	NPC475419
0.602	Remote Similarity	NPC188234
0.602	Remote Similarity	NPC32793
0.602	Remote Similarity	NPC116075
0.6019	Remote Similarity	NPC486144
0.6019	Remote Similarity	NPC486145
0.6019	Remote Similarity	NPC486147
0.6019	Remote Similarity	NPC486136
0.6019	Remote Similarity	NPC486148
0.6	Remote Similarity	NPC474908
0.59	Remote Similarity	NPC125077
0.5851	Remote Similarity	NPC243196
0.5849	Remote Similarity	NPC486134
0.5849	Remote Similarity	NPC486141
0.5842	Remote Similarity	NPC469749
0.5842	Remote Similarity	NPC232785
0.5842	Remote Similarity	NPC486139
0.5833	Remote Similarity	NPC474423
0.5825	Remote Similarity	NPC486131
0.5784	Remote Similarity	NPC146857
0.5784	Remote Similarity	NPC329986
0.5784	Remote Similarity	NPC140092
0.5773	Remote Similarity	NPC480907
0.5769	Remote Similarity	NPC486128
0.5758	Remote Similarity	NPC236973
0.5758	Remote Similarity	NPC32177
0.5758	Remote Similarity	NPC292467
0.5758	Remote Similarity	NPC469756
0.5758	Remote Similarity	NPC275901
0.57	Remote Similarity	NPC475556
0.57	Remote Similarity	NPC480910
0.57	Remote Similarity	NPC480909
0.57	Remote Similarity	NPC311706
0.5644	Remote Similarity	NPC475629
0.5631	Remote Similarity	NPC247190
0.5625	Remote Similarity	NPC146456
0.5588	Remote Similarity	NPC486143
0.5588	Remote Similarity	NPC486135
0.5588	Remote Similarity	NPC486142
0.5588	Remote Similarity	NPC486137
0.5588	Remote Similarity	NPC486149
0.5579	Remote Similarity	NPC157376
0.5579	Remote Similarity	NPC469750
0.5579	Remote Similarity	NPC17896
0.5579	Remote Similarity	NPC469755
0.5579	Remote Similarity	NPC284406
0.5579	Remote Similarity	NPC197707
0.5579	Remote Similarity	NPC251866
0.5579	Remote Similarity	NPC142066
0.5579	Remote Similarity	NPC480915
0.5579	Remote Similarity	NPC603972
0.5577	Remote Similarity	NPC486138
0.5577	Remote Similarity	NPC276838
0.5545	Remote Similarity	NPC240070
0.5521	Remote Similarity	NPC76572
0.5521	Remote Similarity	NPC193382
0.5505	Remote Similarity	NPC486133
0.5413	Remote Similarity	NPC329675
0.5392	Remote Similarity	NPC486130
0.5368	Remote Similarity	NPC99620
0.5368	Remote Similarity	NPC99728
0.5368	Remote Similarity	NPC87250
0.5368	Remote Similarity	NPC244402
0.5368	Remote Similarity	NPC50305
0.534	Remote Similarity	NPC486127
0.5333	Remote Similarity	NPC486146
0.5321	Remote Similarity	NPC120390
0.5312	Remote Similarity	NPC219085
0.5312	Remote Similarity	NPC203862
0.5288	Remote Similarity	NPC59288
0.5263	Remote Similarity	NPC486152
0.5234	Remote Similarity	NPC476221
0.5234	Remote Similarity	NPC477709
0.5192	Remote Similarity	NPC264336
0.5189	Remote Similarity	NPC155529
0.5182	Remote Similarity	NPC74259
0.5155	Remote Similarity	NPC196429
0.5155	Remote Similarity	NPC309034
0.5104	Remote Similarity	NPC158344
0.5093	Remote Similarity	NPC486132
0.5046	Remote Similarity	NPC479360
0.5046	Remote Similarity	NPC479359

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC610296 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6527
0.1-0.2	2490
0.2-0.3	112
0.3-0.4	13
0.4-0.5	7
0.5-0.6	1
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
0.5579	Remote Similarity	NPD7319	Approved

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