NPASS Compound

Natural Product: NPC48246

Natural Product ID	NPC48246
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JLSMRQKPAPRPMB-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5317771
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 81 85 0 0 0 0 0 0 0 0999 V2000 -5.2514 -2.6986 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -1.6941 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -0.3658 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 0.7630 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 0.7674 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 0.9209 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -0.5316 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -1.4752 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -0.0623 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.3681 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 0.0883 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 0.9947 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 0.8331 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 0.9906 2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 1.9010 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 1.6792 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 0.3383 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 -0.8194 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -1.6591 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -1.7569 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -1.2156 -2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -0.4668 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -0.5151 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -0.3062 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 0.9274 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 2.1857 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 0.8185 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 0.1941 -2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 2.1568 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 1.9755 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1757 2.8903 0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 0.0792 1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 -2.2431 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 -2.5697 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -2.3965 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -3.6897 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -2.5570 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -2.4995 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 -0.1672 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 -0.4316 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 1.7115 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 0.8584 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 1.0432 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 0.0962 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 1.8575 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -1.0270 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -2.4360 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -1.0359 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -1.0398 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -0.8263 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 0.6492 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 2.0628 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 0.4106 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 0.6829 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 2.0355 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 1.9182 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 2.8723 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 2.0077 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 2.4129 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 0.3635 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -1.8223 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 -2.6690 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5466 -1.1895 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -1.9687 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 -2.7457 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 -1.4729 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -1.3489 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 0.1369 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.5724 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -1.2280 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -0.1718 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 1.9071 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.6356 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 3.0089 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -0.8648 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 0.3278 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 0.7241 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 2.9597 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 2.4700 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5226 0.7526 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1929 -2.5006 -1.3006 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 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 18 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 2 0 17 32 1 0 2 33 1 0 33 34 2 0 33 35 1 0 8 2 1 0 27 9 1 0 30 5 1 0 25 12 1 0 22 13 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 8 47 1 0 8 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 12 52 1 0 14 53 1 0 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 16 58 1 0 16 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 21 66 1 0 22 67 1 0 23 68 1 0 23 69 1 0 24 70 1 0 24 71 1 0 26 72 1 0 26 73 1 0 26 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 32 80 1 0 35 81 1 0 M END

Standard InCHIKey	JLSMRQKPAPRPMB-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C30H46O5/c1-25(24(34)35)13-14-26(2)19(15-25)18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-29(21,5)30(18,6)16-23(26)33/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)
SMILES	CC1(CCC2(C)C(C1)C1=CCC3C4(C)CCC(C(C)(CO)C4CCC3(C)C1(C)CC2=O)O)C(=O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	486.33	Volume:	520.695 ? Van der Waals volume.
Dense:	0.934	LogP:	2.749 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.562 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.956 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	28.0
TPSA:	94.83 ? Topological Polar Surface Area.	H-Bond Acceptor:	5.0
H-Bond Donor:	3.0	Rings:	5.0
Heavy Atoms:	5.0

MedChem Properties

QED Drug-Likeness Score:	0.455	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.003	Fsp³:	0.867
MCE-18:	107.143 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.032	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.031 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.318	Promiscuous compounds:	0.001

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.251	MDCK Permeability:	-4.842
Pgp-inhibitor:	0.0	Pgp-substrate:	0.035
PAMPA:	0.999 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.028
20% Bioavailability (F20%):	0.016	30% Bioavailability (F30%):	0.029
50% Bioavailability (F50%):	0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.015	MRP1:	0.999
Plasma Protein Binding (PPB):	68.093%	Volume Distribution (VD):	-0.227
Fu:	30.105% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.101
OATP1B3 inhibitor:	0.952	BCRP inhibitor:	0.001
BSEP inhibitor:	0.77

ADMET: Metabolism

CYP1A2-inhibitor:	0.178	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.504	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.145	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.886	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.001	CYP2C8-inhibitor:	0.006
HLM stability:	0.084 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

2.369

Half-life (T1/2):

1.811

ADMET: Toxicity

hERG Blockers:	0.024	hERG Blockers (10um):	0.095
Human Hepatotoxicity (H-HT):	0.437	Drug-induced Liver Injury (DILI):	0.106
AMES Toxicity:	0.055	Rat Oral Acute Toxicity:	0.145
Maximum Recommended Daily Dose:	0.713	Skin Sensitization:	0.241
Carcinogencity:	0.22	Eye Corrosion:	0.0
Eye Irritation:	0.024	Respiratory Toxicity:	0.441
Drug-induced Neurotoxicity:	0.117	Ototoxicity:	0.943
Hematotoxicity:	0.178	Drug-induced Nephrotoxicity:	0.101
Genotoxicity:	0.048	RPMI-8226 Immunitoxicity:	0.026
A549 Cytotoxicity:	0.116	Hek293 Cytotoxicity:	0.196
BCF:	0.552 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.593 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.301 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.101 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	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

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

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 NPC48246 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	20740
0.1-0.2	24477
0.2-0.3	3655
0.3-0.4	762
0.4-0.5	170
0.5-0.6	37
0.6-0.7	14
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
0.7429	Intermediate Similarity	NPC263393
0.662	Remote Similarity	NPC213412
0.6301	Remote Similarity	NPC171203
0.6301	Remote Similarity	NPC307426
0.6301	Remote Similarity	NPC98442
0.6301	Remote Similarity	NPC242468
0.6081	Remote Similarity	NPC270768
0.6081	Remote Similarity	NPC59263
0.6081	Remote Similarity	NPC210106
0.6081	Remote Similarity	NPC229281
0.6081	Remote Similarity	NPC121798
0.6081	Remote Similarity	NPC234346
0.6	Remote Similarity	NPC61543
0.6	Remote Similarity	NPC293048
0.6	Remote Similarity	NPC225585
0.5844	Remote Similarity	NPC191412
0.5844	Remote Similarity	NPC114159
0.5844	Remote Similarity	NPC6818
0.5769	Remote Similarity	NPC127689
0.5769	Remote Similarity	NPC130520
0.5696	Remote Similarity	NPC116457
0.5658	Remote Similarity	NPC7260
0.5658	Remote Similarity	NPC210037
0.5658	Remote Similarity	NPC120968
0.5658	Remote Similarity	NPC227467
0.5658	Remote Similarity	NPC273621
0.5641	Remote Similarity	NPC474525
0.5455	Remote Similarity	NPC263272
0.5443	Remote Similarity	NPC193750
0.5375	Remote Similarity	NPC46441
0.5375	Remote Similarity	NPC474529
0.5342	Remote Similarity	NPC196753
0.5316	Remote Similarity	NPC155120
0.5316	Remote Similarity	NPC136697
0.5316	Remote Similarity	NPC288833
0.5256	Remote Similarity	NPC182797
0.5256	Remote Similarity	NPC52169
0.5256	Remote Similarity	NPC488562
0.52	Remote Similarity	NPC230295
0.52	Remote Similarity	NPC253402
0.52	Remote Similarity	NPC98386
0.5195	Remote Similarity	NPC477872
0.5128	Remote Similarity	NPC480946
0.5128	Remote Similarity	NPC187722
0.5128	Remote Similarity	NPC130577
0.5128	Remote Similarity	NPC142415
0.5128	Remote Similarity	NPC102683
0.5125	Remote Similarity	NPC298554
0.5063	Remote Similarity	NPC51700
0.5063	Remote Similarity	NPC88716
0.5063	Remote Similarity	NPC68160
0.5062	Remote Similarity	NPC474964

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC48246 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5998
0.1-0.2	3092
0.2-0.3	50
0.3-0.4	8
0.4-0.5	1
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
0.5063	Remote Similarity	NPD7645	Phase 2

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