NPASS Compound

Natural Product: NPC64298

Natural Product ID	NPC64298
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RXESKPZJPWPNQT-ATXHCYBHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	100987821
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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

Chemical Representations

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0 0 0 0 0 0 0 0 0 0 0 13.7703 6.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5268 8.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 8.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6067 8.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0008 8.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5163 2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1029 7.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4153 7.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5749 6.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0854 3.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7449 5.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7449 8.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9549 8.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6681 3.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5304 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6588 1.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -1.9378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 -2.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -6.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1911 -9.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1693 -19.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 28 32 1 0 24 33 1 0 33 34 1 0 19 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 2 0 46 44 1 1 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 1 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 63 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 1 69 71 1 0 71 72 1 6 71 73 1 0 73 74 1 0 74 75 1 0 62 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 87 90 1 0 86 91 1 0 85 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 96 99 1 0 95100 1 0 94101 1 0 81102 1 0 80103 1 0 79104 1 0 78105 1 0 40106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 111113 1 0 110114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 118119 1 0 119120 1 0 118121 1 0 117122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 1 0 126129 1 0 125130 1 0 124131 1 0 116132 1 0 109133 1 0 108134 1 0 39135 1 0 38136 1 0 15137 1 0 3138 1 0 20 14 1 0 42 37 1 0 53 46 1 0 71 54 1 0 102 77 1 0 113107 1 0 120115 1 0 128123 1 0 74 46 1 0 89 84 1 0 98 93 1 0 69 57 1 0 66 58 1 0 1139 1 0 1140 1 0 2141 1 0 4142 1 0 4143 1 0 4144 1 0 5145 1 0 5146 1 0 6147 1 0 6148 1 0 7149 1 0 9150 1 0 9151 1 0 10152 1 0 14153 1 6 15154 1 1 16155 1 6 17156 1 0 17157 1 0 17158 1 0 19159 1 1 20160 1 6 25161 1 0 26162 1 0 26163 1 0 27164 1 0 27165 1 0 29166 1 0 29167 1 0 29168 1 0 30169 1 0 31170 1 0 31171 1 0 32172 1 0 33173 1 0 33174 1 0 34175 1 0 36176 1 0 36177 1 0 37178 1 6 38179 1 1 39180 1 6 40181 1 1 41182 1 6 47183 1 0 47184 1 0 48185 1 0 48186 1 0 50187 1 0 50188 1 0 50189 1 0 51190 1 0 51191 1 0 51192 1 0 52193 1 0 52194 1 0 53195 1 1 55196 1 0 56197 1 0 56198 1 0 57199 1 6 59200 1 0 59201 1 0 59202 1 0 60203 1 0 60204 1 0 61205 1 0 61206 1 0 62207 1 6 64208 1 0 64209 1 0 64210 1 0 65211 1 0 65212 1 0 65213 1 0 66214 1 6 67215 1 0 67216 1 0 68217 1 0 68218 1 0 70219 1 0 70220 1 0 70221 1 0 72222 1 0 72223 1 0 72224 1 0 73225 1 0 73226 1 0 74227 1 1 75228 1 0 77229 1 1 78230 1 6 79231 1 1 80232 1 6 81233 1 1 82234 1 0 82235 1 0 84236 1 1 85237 1 6 86238 1 1 87239 1 1 88240 1 0 88241 1 0 90242 1 0 91243 1 0 93244 1 6 94245 1 1 95246 1 6 96247 1 1 97248 1 0 97249 1 0 99250 1 0 100251 1 0 101252 1 0 103253 1 0 104254 1 0 105255 1 0 107256 1 1 108257 1 6 109258 1 6 110259 1 1 111260 1 6 112261 1 0 112262 1 0 112263 1 0 115264 1 1 116265 1 6 117266 1 1 118267 1 6 119268 1 0 119269 1 0 121270 1 0 123271 1 6 124272 1 1 125273 1 6 126274 1 1 127275 1 0 127276 1 0 129277 1 0 130278 1 0 131279 1 0 132280 1 0 133281 1 0 134282 1 0 135283 1 0 136284 1 0 137285 1 0 138286 1 0 M END

Standard InCHIKey	RXESKPZJPWPNQT-ATXHCYBHSA-N
Standard InCHI	InChI=1S/C94H148O44/c1-14-89(9,119)24-16-18-42(32-95)76(116)132-72-56(102)40(3)127-84(75(72)133-77(117)43(33-96)19-17-25-90(10,120)15-2)126-39-51-61(107)63(109)74(137-81-68(114)64(110)70(41(4)128-81)134-80-69(115)71(49(100)37-123-80)135-78-65(111)57(103)46(97)34-121-78)85(130-51)138-86(118)94-29-28-87(5,6)30-45(94)44-20-21-53-91(11)26-23-55(88(7,8)52(91)22-27-92(53,12)93(44,13)31-54(94)101)131-82-67(113)62(108)60(106)50(129-82)38-125-83-73(59(105)48(99)36-124-83)136-79-66(112)58(104)47(98)35-122-79/h14-15,18-20,40-41,45-75,78-85,95-115,119-120H,1-2,16-17,21-39H2,3-13H3/b42-18+,43-19+/t40-,41-,45-,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89?,90?,91-,92+,93+,94+/m0/s1
SMILES	C=CC(C)(CC/C=C(CO)/C(=O)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1OC(=O)/C(=C/CCC(C)(C=C)O)/CO)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1980.93	Volume:	1888.823 ? Van der Waals volume.
Dense:	1.049	LogP:	0.748 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.254 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.411 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	35.0	Rigid Bonds:	81.0
TPSA:	682.64 ? Topological Polar Surface Area.	H-Bond Acceptor:	44.0
H-Bond Donor:	23.0	Rings:	13.0
Heavy Atoms:	44.0

MedChem Properties

QED Drug-Likeness Score:	0.01	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	8.543	Fsp³:	0.862
MCE-18:	295.429 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.689	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.0 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.003 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.443	Promiscuous compounds:	0.598

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.381	MDCK Permeability:	-5.105
Pgp-inhibitor:	0.0	Pgp-substrate:	0.991
PAMPA:	1.0 ? 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):	0.833
20% Bioavailability (F20%):	0.917	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	41.763%	Volume Distribution (VD):	-0.331
Fu:	27.009% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.006
HLM stability:	0.0 ? 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):

-1.767

Half-life (T1/2):

4.875

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.409	Drug-induced Liver Injury (DILI):	0.299
AMES Toxicity:	0.849	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.191	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.481
A549 Cytotoxicity:	0.238	Hek293 Cytotoxicity:	0.294
BCF:	0.184 ? 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:	3.489 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.67 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.245 ? 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
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	anomalous fruits	n.a.	n.a.	PMID[25442304]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20608	Gleditsia sinensis	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 NPC64298 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	26582
0.1-0.2	20467
0.2-0.3	1995
0.3-0.4	503
0.4-0.5	171
0.5-0.6	100
0.6-0.7	24
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9708	High Similarity	NPC472270
0.9708	High Similarity	NPC112492
0.8288	Intermediate Similarity	NPC23020
0.8169	Intermediate Similarity	NPC472268
0.8029	Intermediate Similarity	NPC102505
0.8029	Intermediate Similarity	NPC488514
0.7748	Intermediate Similarity	NPC472269
0.7609	Intermediate Similarity	NPC309223
0.7603	Intermediate Similarity	NPC297950
0.7574	Intermediate Similarity	NPC13998
0.7292	Intermediate Similarity	NPC8524
0.7241	Intermediate Similarity	NPC33012
0.7174	Intermediate Similarity	NPC85154
0.7014	Intermediate Similarity	NPC224381
0.6828	Remote Similarity	NPC70809
0.6581	Remote Similarity	NPC484830
0.6522	Remote Similarity	NPC104137
0.6522	Remote Similarity	NPC26626
0.6414	Remote Similarity	NPC473386
0.6389	Remote Similarity	NPC471577
0.637	Remote Similarity	NPC286457
0.6333	Remote Similarity	NPC220160
0.6282	Remote Similarity	NPC475177
0.625	Remote Similarity	NPC488526
0.6216	Remote Similarity	NPC471580
0.6194	Remote Similarity	NPC480421
0.6182	Remote Similarity	NPC475444
0.6182	Remote Similarity	NPC473679
0.614	Remote Similarity	NPC488204
0.6107	Remote Similarity	NPC470876
0.6107	Remote Similarity	NPC475514
0.6093	Remote Similarity	NPC144644
0.6093	Remote Similarity	NPC170407
0.6061	Remote Similarity	NPC485563
0.6039	Remote Similarity	NPC68767
0.6012	Remote Similarity	NPC488201
0.6	Remote Similarity	NPC322904
0.6	Remote Similarity	NPC174336
0.5987	Remote Similarity	NPC37860
0.5962	Remote Similarity	NPC480422
0.5935	Remote Similarity	NPC293031
0.5933	Remote Similarity	NPC473452
0.589	Remote Similarity	NPC123522
0.5886	Remote Similarity	NPC475527
0.5866	Remote Similarity	NPC187497
0.5776	Remote Similarity	NPC489208
0.5774	Remote Similarity	NPC478559
0.5774	Remote Similarity	NPC478560
0.5772	Remote Similarity	NPC480423
0.5767	Remote Similarity	NPC484831
0.5758	Remote Similarity	NPC484829
0.5733	Remote Similarity	NPC488560
0.5723	Remote Similarity	NPC233223
0.5723	Remote Similarity	NPC183816
0.5714	Remote Similarity	NPC236638
0.5714	Remote Similarity	NPC294453
0.569	Remote Similarity	NPC324933
0.5674	Remote Similarity	NPC164389
0.5674	Remote Similarity	NPC232237
0.5658	Remote Similarity	NPC237191
0.5642	Remote Similarity	NPC488513
0.5636	Remote Similarity	NPC329893
0.5597	Remote Similarity	NPC489209
0.5597	Remote Similarity	NPC153673
0.5595	Remote Similarity	NPC196874
0.5588	Remote Similarity	NPC311178
0.5578	Remote Similarity	NPC815
0.5573	Remote Similarity	NPC475345
0.5568	Remote Similarity	NPC319719
0.5513	Remote Similarity	NPC481081
0.5506	Remote Similarity	NPC142151
0.5506	Remote Similarity	NPC488200
0.5503	Remote Similarity	NPC475584
0.5503	Remote Similarity	NPC475152
0.55	Remote Similarity	NPC110385
0.55	Remote Similarity	NPC51099
0.5494	Remote Similarity	NPC275225
0.549	Remote Similarity	NPC4749
0.5484	Remote Similarity	NPC41061
0.5484	Remote Similarity	NPC227551
0.5476	Remote Similarity	NPC475394
0.5465	Remote Similarity	NPC222951
0.5449	Remote Similarity	NPC475599
0.5417	Remote Similarity	NPC105800
0.5414	Remote Similarity	NPC305981
0.5409	Remote Similarity	NPC482010
0.5409	Remote Similarity	NPC267694
0.5395	Remote Similarity	NPC123199
0.539	Remote Similarity	NPC481080
0.538	Remote Similarity	NPC261506
0.538	Remote Similarity	NPC4328
0.5375	Remote Similarity	NPC250247
0.5371	Remote Similarity	NPC113620
0.5363	Remote Similarity	NPC488203
0.5359	Remote Similarity	NPC475160
0.5359	Remote Similarity	NPC473714
0.5355	Remote Similarity	NPC57484
0.5353	Remote Similarity	NPC43589
0.5316	Remote Similarity	NPC202828
0.5316	Remote Similarity	NPC119592
0.5311	Remote Similarity	NPC100612
0.5283	Remote Similarity	NPC302543
0.5272	Remote Similarity	NPC476113
0.527	Remote Similarity	NPC481079
0.5263	Remote Similarity	NPC79643
0.526	Remote Similarity	NPC283417
0.526	Remote Similarity	NPC200049
0.5256	Remote Similarity	NPC476068
0.5256	Remote Similarity	NPC21691
0.5252	Remote Similarity	NPC1046
0.5249	Remote Similarity	NPC488202
0.5233	Remote Similarity	NPC300655
0.5211	Remote Similarity	NPC173583
0.5205	Remote Similarity	NPC329878
0.52	Remote Similarity	NPC207738
0.5197	Remote Similarity	NPC60557
0.5197	Remote Similarity	NPC67857
0.5193	Remote Similarity	NPC265699
0.5181	Remote Similarity	NPC475649
0.5133	Remote Similarity	NPC295823
0.5133	Remote Similarity	NPC174720
0.5133	Remote Similarity	NPC475467
0.5127	Remote Similarity	NPC110633
0.5105	Remote Similarity	NPC480420
0.5099	Remote Similarity	NPC481078
0.5098	Remote Similarity	NPC475287
0.5097	Remote Similarity	NPC475209
0.5097	Remote Similarity	NPC135904
0.5087	Remote Similarity	NPC475892
0.5085	Remote Similarity	NPC488619
0.5068	Remote Similarity	NPC117714
0.5066	Remote Similarity	NPC11242
0.5066	Remote Similarity	NPC210729
0.5066	Remote Similarity	NPC82931
0.5062	Remote Similarity	NPC43550
0.5057	Remote Similarity	NPC13989
0.5031	Remote Similarity	NPC480418
0.5028	Remote Similarity	NPC488618

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC64298 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8021
0.1-0.2	1098
0.2-0.3	30
0.3-0.4	1
0.4-0.5	0
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