NPASS Compound

Natural Product: NPC329893

Natural Product ID	NPC329893
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MGIDRSGNPPWHNL-FRNTXLGMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	46882381
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 11.0268 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 -3.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 0.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 4.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 4.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 4.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 4.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 5.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 3.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 8.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 8.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 8.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 8.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5481 4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 2.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -1.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -15.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -19.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1103 -17.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2431 -15.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 -13.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7309 -13.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3837 -15.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7800 -13.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7441 -16.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9321 -19.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -18.0536 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 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 17 22 1 0 23 22 1 1 23 24 1 0 23 25 1 0 25 26 2 0 23 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 40 43 1 0 39 44 1 0 45 44 1 1 45 46 1 0 45 47 1 0 47 48 2 0 45 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 52 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 60 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 6 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 74 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 6 80 82 1 0 82 83 1 1 82 84 1 0 84 85 1 0 85 86 1 0 73 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 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 98 99 1 0 99100 1 0 99101 1 0 98102 1 0 97103 1 0 96104 1 0 92105 1 0 91106 1 0 90107 1 0 89108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 113116 1 0 112117 1 0 111118 1 0 110119 1 0 59120 1 6 120121 2 0 120122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 127130 1 0 126131 1 0 125132 1 0 124133 1 0 133134 1 0 134135 1 0 135136 1 0 136137 1 0 137138 1 0 138139 1 0 138140 1 0 137141 1 0 141142 1 0 142143 1 0 143144 1 0 144145 1 0 145146 1 0 146147 1 0 145148 1 0 144149 1 0 143150 1 0 136151 1 0 135152 1 0 3153 1 1 153154 1 0 154155 1 0 155156 1 0 156157 1 0 157158 1 0 158159 1 0 158160 1 0 157161 1 0 156162 1 0 155163 1 0 19 13 1 0 41 35 1 0 62 57 1 0 82 65 1 0 105 88 1 0 116109 1 0 130123 1 0 140134 1 0 147142 1 0 160154 1 0 85 59 1 0 101 95 1 0 80 68 1 0 77 69 1 0 1164 1 0 1165 1 0 2166 1 0 4167 1 0 4168 1 0 4169 1 0 5170 1 0 5171 1 0 6172 1 0 6173 1 0 7174 1 0 9175 1 0 9176 1 0 9177 1 0 13178 1 6 14179 1 1 15180 1 0 15181 1 0 15182 1 0 17183 1 1 18184 1 6 19185 1 1 20186 1 0 21187 1 0 24188 1 0 24189 1 0 24190 1 0 25191 1 0 26192 1 0 26193 1 0 27194 1 0 27195 1 0 28196 1 0 28197 1 0 29198 1 0 31199 1 0 31200 1 0 31201 1 0 35202 1 6 36203 1 1 37204 1 0 37205 1 0 37206 1 0 39207 1 1 40208 1 6 41209 1 1 42210 1 0 43211 1 0 46212 1 0 46213 1 0 46214 1 0 47215 1 0 48216 1 0 48217 1 0 49218 1 0 49219 1 0 50220 1 0 50221 1 0 51222 1 0 53223 1 0 53224 1 0 53225 1 0 57226 1 1 58227 1 0 58228 1 0 60229 1 6 61230 1 0 61231 1 0 63232 1 0 63233 1 0 63234 1 0 64235 1 0 64236 1 0 64237 1 0 66238 1 0 67239 1 0 67240 1 0 68241 1 1 70242 1 0 70243 1 0 70244 1 0 71245 1 0 71246 1 0 72247 1 0 72248 1 0 73249 1 1 75250 1 0 75251 1 0 75252 1 0 76253 1 0 76254 1 0 76255 1 0 77256 1 0 78257 1 0 78258 1 0 79259 1 0 79260 1 0 81261 1 0 81262 1 0 81263 1 0 83264 1 0 83265 1 0 83266 1 0 84267 1 0 84268 1 0 85269 1 6 86270 1 0 88271 1 6 89272 1 1 90273 1 6 91274 1 1 92275 1 6 93276 1 0 93277 1 0 95278 1 6 96279 1 1 97280 1 6 98281 1 6 99282 1 6 100283 1 0 100284 1 0 100285 1 0 102286 1 0 103287 1 0 104288 1 0 106289 1 0 107290 1 0 109291 1 1 110292 1 6 111293 1 1 112294 1 6 113295 1 1 114296 1 0 114297 1 0 115298 1 0 117299 1 0 118300 1 0 119301 1 0 123302 1 1 124303 1 6 125304 1 1 126305 1 6 127306 1 1 128307 1 0 128308 1 0 129309 1 0 131310 1 0 132311 1 0 134312 1 1 135313 1 6 136314 1 6 137315 1 1 138316 1 6 139317 1 0 139318 1 0 139319 1 0 142320 1 1 143321 1 6 144322 1 1 145323 1 6 146324 1 0 146325 1 0 148326 1 0 149327 1 0 150328 1 0 151329 1 0 152330 1 0 154331 1 6 155332 1 1 156333 1 6 157334 1 1 158335 1 6 159336 1 0 159337 1 0 159338 1 0 161339 1 0 162340 1 0 163341 1 0 M END

Standard InCHIKey	MGIDRSGNPPWHNL-FRNTXLGMSA-N
Standard InCHI	InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28-,48-29+,49-30+/t50-,51-,52-,53-,54+,56+,57-,58-,59-,60-,61?,62-,63-,64+,65+,66+,67-,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,95-,96+,97+,98+,99+,100+,101+,102+,103+,107-,108-,109-,110+,111-,112-,113-/m1/s1
SMILES	C=C[C@](C)(CC/C=C(C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CC/C=C(C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CC/C=C(/C)C(=O)O[C@H]1C[C@]2([C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[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]([C@@H](C)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)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)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2335.14	Volume:	2253.723 ? Van der Waals volume.
Dense:	1.036	LogP:	2.293 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.923 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.32 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	43.0	Rigid Bonds:	90.0
TPSA:	767.86 ? Topological Polar Surface Area.	H-Bond Acceptor:	50.0
H-Bond Donor:	25.0	Rings:	14.0
Heavy Atoms:	50.0

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:	9.009	Fsp³:	0.841
MCE-18:	333.375 ? 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:	0.911	Fluc inhibitor:	0.001 ? 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:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.441	Promiscuous compounds:	0.233

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.736	MDCK Permeability:	-4.875
Pgp-inhibitor:	0.0	Pgp-substrate:	0.117
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):	0.986
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.005
Plasma Protein Binding (PPB):	49.846%	Volume Distribution (VD):	-0.21
Fu:	22.062% ? 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:	0.002
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.956 ? 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):

-2.563

Half-life (T1/2):

7.226

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.862	Drug-induced Liver Injury (DILI):	0.989
AMES Toxicity:	1.0	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.72	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.93	RPMI-8226 Immunitoxicity:	0.901
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.935
BCF:	0.181 ? 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:	4.367 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.916 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.493 ? 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
NPO15505	Albizia gummifera	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[17263578]
NPO15505	Albizia gummifera	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[17263578]
NPO12634	Albizia coriaria	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[19778067]
NPO15505	Albizia gummifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8864238]
NPO15505	Albizia gummifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12634	Albizia coriaria	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15505	Albizia gummifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12634	Albizia coriaria	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

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell line	6
Non-molecular	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
NPT179	Cell line	A2780	Homo sapiens	IC50	=	260.0	nM	PMID[17263578]
NPT466	Cell line	U-937	Homo sapiens	IC50	=	290.0	nM	PMID[17263578]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	480.0	nM	PMID[17263578]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	610.0	nM	PMID[17263578]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	2700.0	nM	PMID[19778067]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	7900.0	nM	PMID[19778067]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	640.0	nM	PMID[17263578]

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 NPC329893 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	25162
0.1-0.2	21270
0.2-0.3	2328
0.3-0.4	602
0.4-0.5	366
0.5-0.6	78
0.6-0.7	19
0.7-0.8	0
0.8-0.85	4
0.85-0.9	4
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9111	High Similarity	NPC222951
0.9091	High Similarity	NPC329878
0.9037	High Similarity	NPC478559
0.9037	High Similarity	NPC478560
0.8815	High Similarity	NPC300655
0.8723	High Similarity	NPC322904
0.8623	High Similarity	NPC311178
0.8601	High Similarity	NPC319719
0.8414	Intermediate Similarity	NPC265699
0.8333	Intermediate Similarity	NPC43589
0.8273	Intermediate Similarity	NPC196874
0.8151	Intermediate Similarity	NPC324933
0.7986	Intermediate Similarity	NPC475444
0.7986	Intermediate Similarity	NPC473679
0.7817	Intermediate Similarity	NPC233223
0.7817	Intermediate Similarity	NPC183816
0.7817	Intermediate Similarity	NPC220838
0.7746	Intermediate Similarity	NPC484829
0.7692	Intermediate Similarity	NPC187497
0.7651	Intermediate Similarity	NPC100612
0.7582	Intermediate Similarity	NPC488201
0.7436	Intermediate Similarity	NPC174336
0.74	Intermediate Similarity	NPC113620
0.7379	Intermediate Similarity	NPC45606
0.7179	Intermediate Similarity	NPC488204
0.7107	Intermediate Similarity	NPC488513
0.7083	Intermediate Similarity	NPC475177
0.6962	Remote Similarity	NPC488202
0.6923	Remote Similarity	NPC207738
0.6812	Remote Similarity	NPC470876
0.675	Remote Similarity	NPC488200
0.6711	Remote Similarity	NPC484831
0.6711	Remote Similarity	NPC484830
0.6601	Remote Similarity	NPC13989
0.6584	Remote Similarity	NPC488203
0.6497	Remote Similarity	NPC488619
0.6434	Remote Similarity	NPC309223
0.6433	Remote Similarity	NPC488618
0.6259	Remote Similarity	NPC102505
0.6259	Remote Similarity	NPC488514
0.6176	Remote Similarity	NPC104137
0.6176	Remote Similarity	NPC26626
0.6154	Remote Similarity	NPC286457
0.6115	Remote Similarity	NPC123522
0.6098	Remote Similarity	NPC488620
0.609	Remote Similarity	NPC105800
0.5912	Remote Similarity	NPC481079
0.5903	Remote Similarity	NPC85154
0.5879	Remote Similarity	NPC472270
0.5879	Remote Similarity	NPC112492
0.5857	Remote Similarity	NPC172365
0.5817	Remote Similarity	NPC33012
0.5804	Remote Similarity	NPC603137
0.58	Remote Similarity	NPC220160
0.5778	Remote Similarity	NPC232237
0.5752	Remote Similarity	NPC8524
0.5745	Remote Similarity	NPC185466
0.5714	Remote Similarity	NPC473452
0.5714	Remote Similarity	NPC13998
0.5674	Remote Similarity	NPC470915
0.5662	Remote Similarity	NPC164389
0.5646	Remote Similarity	NPC57484
0.5592	Remote Similarity	NPC224381
0.5592	Remote Similarity	NPC482010
0.5563	Remote Similarity	NPC210729
0.5563	Remote Similarity	NPC82931
0.5526	Remote Similarity	NPC70809
0.5509	Remote Similarity	NPC23020
0.5411	Remote Similarity	NPC470911
0.5379	Remote Similarity	NPC610204
0.5375	Remote Similarity	NPC489208
0.537	Remote Similarity	NPC297950
0.5357	Remote Similarity	NPC123796
0.5347	Remote Similarity	NPC815
0.5333	Remote Similarity	NPC473386
0.5329	Remote Similarity	NPC484059
0.5329	Remote Similarity	NPC484060
0.5294	Remote Similarity	NPC482013
0.5287	Remote Similarity	NPC489209
0.5274	Remote Similarity	NPC473824
0.527	Remote Similarity	NPC135904
0.5263	Remote Similarity	NPC475514
0.526	Remote Similarity	NPC302543
0.5256	Remote Similarity	NPC250247
0.5235	Remote Similarity	NPC475140
0.5224	Remote Similarity	NPC1046
0.5217	Remote Similarity	NPC469946
0.5214	Remote Similarity	NPC173859
0.5214	Remote Similarity	NPC148603
0.52	Remote Similarity	NPC471577
0.5175	Remote Similarity	NPC470914
0.5168	Remote Similarity	NPC609305
0.5152	Remote Similarity	NPC472268
0.5141	Remote Similarity	NPC470514
0.5141	Remote Similarity	NPC488517
0.5139	Remote Similarity	NPC291903
0.5137	Remote Similarity	NPC606553
0.5133	Remote Similarity	NPC283417
0.5133	Remote Similarity	NPC200049
0.5118	Remote Similarity	NPC485563
0.5103	Remote Similarity	NPC295823
0.5103	Remote Similarity	NPC174720
0.5103	Remote Similarity	NPC470477
0.5103	Remote Similarity	NPC475467
0.5098	Remote Similarity	NPC265841
0.5097	Remote Similarity	NPC136768
0.5097	Remote Similarity	NPC236638
0.5097	Remote Similarity	NPC294453
0.5097	Remote Similarity	NPC305981
0.5068	Remote Similarity	NPC60557
0.5068	Remote Similarity	NPC67857
0.5068	Remote Similarity	NPC610461
0.5065	Remote Similarity	NPC471580
0.5065	Remote Similarity	NPC271610
0.5064	Remote Similarity	NPC261506
0.5064	Remote Similarity	NPC4328
0.5034	Remote Similarity	NPC151543
0.5033	Remote Similarity	NPC470517
0.5033	Remote Similarity	NPC484061
0.5033	Remote Similarity	NPC480423
0.5033	Remote Similarity	NPC21691
0.5033	Remote Similarity	NPC484062
0.5033	Remote Similarity	NPC602995
0.5029	Remote Similarity	NPC472269

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329893 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7945
0.1-0.2	1174
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