NPASS Compound

Natural Product: NPC486151

Natural Product ID	NPC486151
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XLAOCDXNBCBTFH-STFIMDLDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101632333
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001125] Steroid lactones [CHEMONTID:0001555] Cardenolides and derivatives [CHEMONTID:0001559] Cardenolide glycosides and derivatives

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 84 89 0 0 0 0 0 0 0 0999 V2000 6.9519 -1.6869 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -1.0168 -0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3848 -0.5972 0.3175 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9310 0.6227 1.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4226 0.6734 1.2379 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7854 0.6330 -0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.1259 -1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -0.1382 -0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 0.5430 -0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9125 -0.0038 -1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 0.2670 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -0.5475 -0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4556 -0.5516 0.3962 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3481 -0.5106 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 0.4429 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -0.1911 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7178 -0.0334 -0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6184 -0.6249 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -0.1421 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 -0.3778 -0.4183 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7830 -1.8475 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 0.4120 -0.4525 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4421 1.8490 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 1.7595 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 0.3255 0.5696 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2221 0.2094 1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9956 0.1516 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 -0.7192 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4524 -0.5510 2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8872 -1.2536 3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0740 0.4723 1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2398 0.9596 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 0.5869 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -1.9357 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -2.2804 -2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.9621 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -0.3442 2.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 1.8033 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2289 2.5319 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8159 -1.6184 1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -2.3874 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3870 -0.9327 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 -2.3402 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -1.7525 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -0.2844 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 0.5905 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 1.6363 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 1.6806 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 1.5939 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 0.4581 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -1.0788 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 1.3442 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 0.1750 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -1.4904 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 -1.5235 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.2247 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 1.4293 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 0.4685 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -1.2883 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 1.0702 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -0.2197 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -1.7228 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 -0.7400 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 0.9006 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.1851 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -2.4195 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 -2.2583 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3394 0.3963 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 2.4741 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 2.3557 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 2.1190 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 2.4471 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 1.0815 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 -1.4315 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0399 2.0412 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7185 0.8492 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.4549 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 1.5791 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -3.8844 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -0.1208 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1328 1.9289 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 2.8042 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4636 3.4627 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 -1.4912 1.3845 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 6 8 1 0 8 9 1 0 9 10 1 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 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 22 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 13 33 1 0 12 34 1 6 34 35 2 0 34 36 1 0 5 37 1 0 4 38 1 0 38 39 1 0 3 40 1 0 7 2 1 0 33 9 1 0 17 12 1 0 25 20 1 0 32 27 1 0 25 16 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 1 3 45 1 6 4 46 1 1 5 47 1 1 6 48 1 6 9 49 1 6 10 50 1 0 10 51 1 0 11 52 1 0 11 53 1 0 13 54 1 1 14 55 1 0 14 56 1 0 15 57 1 0 15 58 1 0 16 59 1 1 17 60 1 6 18 61 1 0 18 62 1 0 19 63 1 0 19 64 1 0 21 65 1 0 21 66 1 0 21 67 1 0 22 68 1 6 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 26 73 1 0 28 74 1 0 32 75 1 0 32 76 1 0 33 77 1 0 33 78 1 0 36 79 1 0 37 80 1 0 39 81 1 0 39 82 1 0 39 83 1 0 40 84 1 0 M END

Standard InCHIKey	XLAOCDXNBCBTFH-STFIMDLDSA-N
Standard InCHI	InChI=1S/C30H44O10/c1-15-23(32)25(37-3)24(33)26(39-15)40-18-6-10-29(27(34)35)17(13-18)4-5-21-20(29)7-9-28(2)19(8-11-30(21,28)36)16-12-22(31)38-14-16/h12,15,17-21,23-26,32-33,36H,4-11,13-14H2,1-3H3,(H,34,35)/t15-,17+,18-,19+,20-,21+,23-,24-,25+,26-,28+,29+,30-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)C(=O)O)O)OC)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	564.29	Volume:	556.09 ? Van der Waals volume.
Dense:	1.015	LogP:	0.32 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.285 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.43 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	33.0
TPSA:	151.98 ? Topological Polar Surface Area.	H-Bond Acceptor:	10.0
H-Bond Donor:	4.0	Rings:	6.0
Heavy Atoms:	10.0

MedChem Properties

QED Drug-Likeness Score:	0.289	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.273	Fsp³:	0.867
MCE-18:	112.857 ? 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:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.782	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.012 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.152	Promiscuous compounds:	0.229

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.742	MDCK Permeability:	-5.183
Pgp-inhibitor:	0.001	Pgp-substrate:	0.877
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):	0.124
20% Bioavailability (F20%):	0.219	30% Bioavailability (F30%):	0.149
50% Bioavailability (F50%):	0.9

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	MRP1:	0.889
Plasma Protein Binding (PPB):	75.702%	Volume Distribution (VD):	-0.268
Fu:	18.198% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.996
OATP1B3 inhibitor:	0.933	BCRP inhibitor:	0.019
BSEP inhibitor:	0.274

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.999	CYP3A4-substrate:	0.115
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.004
HLM stability:	0.009 ? 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):

2.252

Half-life (T1/2):

3.385

ADMET: Toxicity

hERG Blockers:	0.04	hERG Blockers (10um):	0.121
Human Hepatotoxicity (H-HT):	0.642	Drug-induced Liver Injury (DILI):	0.963
AMES Toxicity:	0.838	Rat Oral Acute Toxicity:	0.955
Maximum Recommended Daily Dose:	0.998	Skin Sensitization:	1.0
Carcinogencity:	0.79	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.987
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.764
Hematotoxicity:	0.879	Drug-induced Nephrotoxicity:	0.992
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.771
A549 Cytotoxicity:	0.354	Hek293 Cytotoxicity:	0.846
BCF:	0.453 ? 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:	3.23 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.907 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.916 ? 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
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26714048]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39027575]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8402	Thevetia peruviana	Species	Apocynaceae	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
IC50	4

Activity Type	# Activity
Cell line	1
Non-molecular	2
Others	1

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
NPT1312	Cell line	SW1990	Homo sapiens	IC50	>	10000.0	nM	PMID[26714048]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	10000.0	nM	PMID[26714048]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3930.0	nM	PMID[26714048]
NPT27	Others	Unspecified	n.a.	IC50	>	10000.0	nM	PMID[26714048]

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 NPC486151 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	11195
0.1-0.2	34346
0.2-0.3	4046
0.3-0.4	119
0.4-0.5	123
0.5-0.6	12
0.6-0.7	9
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8023	Intermediate Similarity	NPC27363
0.7396	Intermediate Similarity	NPC486140
0.697	Remote Similarity	NPC329784
0.6961	Remote Similarity	NPC486152
0.6782	Remote Similarity	NPC486129
0.6705	Remote Similarity	NPC486126
0.6629	Remote Similarity	NPC199428
0.6629	Remote Similarity	NPC109448
0.6629	Remote Similarity	NPC310341
0.6556	Remote Similarity	NPC250556
0.6484	Remote Similarity	NPC305574
0.58	Remote Similarity	NPC55532
0.5474	Remote Similarity	NPC479356
0.5474	Remote Similarity	NPC479355
0.53	Remote Similarity	NPC5883
0.5143	Remote Similarity	NPC469749
0.5104	Remote Similarity	NPC99620
0.5102	Remote Similarity	NPC84949
0.5102	Remote Similarity	NPC480562
0.5102	Remote Similarity	NPC74945
0.5102	Remote Similarity	NPC31354
0.5102	Remote Similarity	NPC69576
0.5049	Remote Similarity	NPC480912

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486151 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4399
0.1-0.2	4629
0.2-0.3	108
0.3-0.4	6
0.4-0.5	7
0.5-0.6	0
0.6-0.7	1
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
0.6556	Remote Similarity	NPD7507	Pre-clinical

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