NPASS Compound

Natural Product: NPC478560

Natural Product ID	NPC478560
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DNASROCQBJLYPF-CPEOKGHOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44420743
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 -12.2457 6.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1844 3.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0372 2.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7072 6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6102 10.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5900 11.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 1.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -2.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 -2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 0.4454 0.0000 H 0 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 8.4681 -3.9186 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 5.5311 0.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 3.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 4.6091 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 4.3279 4.5099 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 5.1927 5.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9883 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 5.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 4.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 1.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 3.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7667 6.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 -1.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3880 -11.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0598 -14.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1966 -14.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7951 -11.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5266 -9.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6836 -9.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8777 -11.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6062 -10.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0957 -12.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6757 -16.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6195 -13.3330 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 6 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 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 38 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 6 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 52 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 6 58 60 1 0 60 61 1 1 60 62 1 0 62 63 1 0 63 64 1 0 51 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 77 79 1 0 76 80 1 0 75 81 1 0 74 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 86 89 1 0 85 90 1 0 84 91 1 0 70 92 1 0 69 93 1 0 68 94 1 0 67 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 100103 1 0 99104 1 0 98105 1 0 97106 1 0 37107 1 6 107108 2 0 107109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 115116 1 0 114117 1 0 113118 1 0 112119 1 0 111120 1 0 120121 1 0 121122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 125127 1 0 124128 1 0 123129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 1 0 133136 1 0 132137 1 0 131138 1 0 122139 1 0 3140 1 6 140141 1 0 141142 1 0 142143 1 0 143144 1 0 144145 1 0 145146 1 0 145147 1 0 144148 1 0 143149 1 0 142150 1 0 19 13 1 0 40 35 1 0 60 43 1 0 92 66 1 0 103 96 1 0 117110 1 0 127121 1 0 135130 1 0 147141 1 0 63 37 1 0 79 73 1 0 88 83 1 0 58 46 1 0 55 47 1 0 1151 1 0 1152 1 0 2153 1 0 4154 1 0 4155 1 0 4156 1 0 5157 1 0 5158 1 0 6159 1 0 6160 1 0 7161 1 0 9162 1 0 9163 1 0 9164 1 0 13165 1 1 14166 1 6 15167 1 0 15168 1 0 15169 1 0 17170 1 6 18171 1 1 19172 1 6 20173 1 0 21174 1 0 24175 1 0 24176 1 0 24177 1 0 25178 1 0 26179 1 0 26180 1 0 27181 1 0 27182 1 0 28183 1 0 28184 1 0 29185 1 0 31186 1 0 31187 1 0 31188 1 0 35189 1 1 36190 1 0 36191 1 0 38192 1 0 39193 1 0 39194 1 0 41195 1 0 41196 1 0 41197 1 0 42198 1 0 42199 1 0 42200 1 0 44201 1 0 45202 1 0 45203 1 0 46204 1 0 48205 1 0 48206 1 0 48207 1 0 49208 1 0 49209 1 0 50210 1 0 50211 1 0 51212 1 1 53213 1 0 53214 1 0 53215 1 0 54216 1 0 54217 1 0 54218 1 0 55219 1 0 56220 1 0 56221 1 0 57222 1 0 57223 1 0 59224 1 0 59225 1 0 59226 1 0 61227 1 0 61228 1 0 61229 1 0 62230 1 0 62231 1 0 63232 1 6 64233 1 0 66234 1 6 67235 1 1 68236 1 6 69237 1 1 70238 1 6 71239 1 0 71240 1 0 73241 1 6 74242 1 1 75243 1 6 76244 1 6 77245 1 6 78246 1 0 78247 1 0 78248 1 0 80249 1 0 81250 1 0 83251 1 1 84252 1 6 85253 1 1 86254 1 1 87255 1 0 87256 1 0 89257 1 0 90258 1 0 91259 1 0 93260 1 0 94261 1 0 96262 1 1 97263 1 6 98264 1 1 99265 1 6 100266 1 1 101267 1 0 101268 1 0 102269 1 0 104270 1 0 105271 1 0 106272 1 0 110273 1 6 111274 1 1 112275 1 6 113276 1 1 114277 1 6 115278 1 0 115279 1 0 116280 1 0 118281 1 0 119282 1 0 121283 1 6 122284 1 1 123285 1 6 124286 1 1 125287 1 1 126288 1 0 126289 1 0 126290 1 0 128291 1 0 130292 1 6 131293 1 1 132294 1 6 133295 1 1 134296 1 0 134297 1 0 136298 1 0 137299 1 0 138300 1 0 139301 1 0 141302 1 1 142303 1 6 143304 1 1 144305 1 6 145306 1 1 146307 1 0 146308 1 0 146309 1 0 148310 1 0 149311 1 0 150312 1 0 M END

Standard InCHIKey	DNASROCQBJLYPF-CPEOKGHOSA-N
Standard InCHI	InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)66(116)58(108)42(5)135-89)29-21-23-41(4)84(129)143-78-45(8)137-90(76(126)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)64(114)51(36-104)139-93)147-88-77(127)79(60(110)44(7)134-88)144-85-72(122)61(111)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(146-87-74(124)67(117)63(113)50(35-103)138-87)70(120)65(115)52(140-92)39-133-91-80(68(118)59(109)43(6)136-91)145-86-73(123)62(112)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,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-,76-,77+,78-,79-,80-,81-,82+,85+,86+,87+,88-,89+,90+,91-,92+,93-,97-,98-,99+,100-,101-,102-/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]1C[C@]2(C(CC1(C)C)C1=CCC3[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[C@H]2[C@@H]([C@H]([C@H](CO2)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)O[C@H]1[C@@H]([C@H]([C@@H](CO1)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:	2155.02	Volume:	2053.796 ? Van der Waals volume.
Dense:	1.049	LogP:	1.393 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.084 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.398 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	36.0	Rigid Bonds:	87.0
TPSA:	741.56 ? Topological Polar Surface Area.	H-Bond Acceptor:	48.0
H-Bond Donor:	25.0	Rings:	14.0
Heavy Atoms:	48.0

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:	8.792	Fsp³:	0.873
MCE-18:	324.356 ? 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:	0.722	Fluc inhibitor:	0.006 ? 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:	0.058 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.436	Promiscuous compounds:	0.177

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.46	MDCK Permeability:	-4.589
Pgp-inhibitor:	0.0	Pgp-substrate:	0.82
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):	0.999
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:	0.0
Plasma Protein Binding (PPB):	42.652%	Volume Distribution (VD):	-0.227
Fu:	24.955% ? 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:	0.995 ? 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):

-2.672

Half-life (T1/2):

6.863

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.833	Drug-induced Liver Injury (DILI):	0.902
AMES Toxicity:	0.995	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:	0.37	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.204	RPMI-8226 Immunitoxicity:	0.876
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.892
BCF:	0.323 ? 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:	4.241 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.708 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.21 ? 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]
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]
NPO15505	Albizia gummifera	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	1

Activity Type	# Activity
Cell line	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	=	700.0	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 NPC478560 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	26300
0.1-0.2	20448
0.2-0.3	2083
0.3-0.4	578
0.4-0.5	323
0.5-0.6	74
0.6-0.7	21
0.7-0.8	0
0.8-0.85	5
0.85-0.9	4
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC478559
0.9065	High Similarity	NPC222951
0.9037	High Similarity	NPC329893
0.8777	High Similarity	NPC300655
0.8592	High Similarity	NPC311178
0.8571	High Similarity	NPC319719
0.85	High Similarity	NPC329878
0.8435	Intermediate Similarity	NPC322904
0.8389	Intermediate Similarity	NPC265699
0.831	Intermediate Similarity	NPC43589
0.8252	Intermediate Similarity	NPC196874
0.8133	Intermediate Similarity	NPC324933
0.7808	Intermediate Similarity	NPC233223
0.7808	Intermediate Similarity	NPC183816
0.7808	Intermediate Similarity	NPC220838
0.774	Intermediate Similarity	NPC484829
0.7688	Intermediate Similarity	NPC187497
0.7647	Intermediate Similarity	NPC100612
0.75	Intermediate Similarity	NPC475444
0.75	Intermediate Similarity	NPC473679
0.7438	Intermediate Similarity	NPC174336
0.7403	Intermediate Similarity	NPC113620
0.7383	Intermediate Similarity	NPC45606
0.7358	Intermediate Similarity	NPC488201
0.6975	Remote Similarity	NPC488202
0.6975	Remote Similarity	NPC488204
0.694	Remote Similarity	NPC207738
0.6909	Remote Similarity	NPC488513
0.6732	Remote Similarity	NPC484830
0.6645	Remote Similarity	NPC475177
0.6624	Remote Similarity	NPC13989
0.6623	Remote Similarity	NPC484831
0.6606	Remote Similarity	NPC488203
0.6566	Remote Similarity	NPC488200
0.637	Remote Similarity	NPC470876
0.6258	Remote Similarity	NPC488618
0.622	Remote Similarity	NPC488619
0.6159	Remote Similarity	NPC220160
0.6133	Remote Similarity	NPC309223
0.6131	Remote Similarity	NPC105800
0.6131	Remote Similarity	NPC488620
0.6078	Remote Similarity	NPC102505
0.6078	Remote Similarity	NPC488514
0.6012	Remote Similarity	NPC472270
0.6012	Remote Similarity	NPC112492
0.5962	Remote Similarity	NPC33012
0.5903	Remote Similarity	NPC172365
0.5897	Remote Similarity	NPC8524
0.5822	Remote Similarity	NPC123522
0.5762	Remote Similarity	NPC286457
0.5743	Remote Similarity	NPC603137
0.5733	Remote Similarity	NPC85154
0.5705	Remote Similarity	NPC250247
0.5655	Remote Similarity	NPC104137
0.5655	Remote Similarity	NPC26626
0.5647	Remote Similarity	NPC23020
0.5603	Remote Similarity	NPC232237
0.5578	Remote Similarity	NPC185466
0.5548	Remote Similarity	NPC136768
0.5541	Remote Similarity	NPC610204
0.5517	Remote Similarity	NPC481079
0.5478	Remote Similarity	NPC70809
0.5455	Remote Similarity	NPC13998
0.5449	Remote Similarity	NPC236638
0.5449	Remote Similarity	NPC294453
0.5449	Remote Similarity	NPC305981
0.5443	Remote Similarity	NPC224381
0.543	Remote Similarity	NPC123199
0.5417	Remote Similarity	NPC123796
0.5414	Remote Similarity	NPC261506
0.5414	Remote Similarity	NPC302543
0.5414	Remote Similarity	NPC4328
0.5405	Remote Similarity	NPC210729
0.5405	Remote Similarity	NPC82931
0.5385	Remote Similarity	NPC43550
0.5385	Remote Similarity	NPC164389
0.5364	Remote Similarity	NPC470911
0.5355	Remote Similarity	NPC473452
0.5355	Remote Similarity	NPC110633
0.5338	Remote Similarity	NPC481078
0.5333	Remote Similarity	NPC473824
0.5333	Remote Similarity	NPC489208
0.5329	Remote Similarity	NPC297950
0.5321	Remote Similarity	NPC41061
0.5321	Remote Similarity	NPC227551
0.5321	Remote Similarity	NPC475514
0.5302	Remote Similarity	NPC470915
0.5302	Remote Similarity	NPC606553
0.5298	Remote Similarity	NPC79643
0.529	Remote Similarity	NPC57484
0.525	Remote Similarity	NPC482010
0.5247	Remote Similarity	NPC489209
0.5235	Remote Similarity	NPC609281
0.5232	Remote Similarity	NPC610461
0.5229	Remote Similarity	NPC609305
0.5226	Remote Similarity	NPC481080
0.5195	Remote Similarity	NPC475140
0.5192	Remote Similarity	NPC473386
0.519	Remote Similarity	NPC484059
0.519	Remote Similarity	NPC484060
0.517	Remote Similarity	NPC482013
0.5157	Remote Similarity	NPC481081
0.5132	Remote Similarity	NPC475287
0.5118	Remote Similarity	NPC472268
0.5101	Remote Similarity	NPC606145
0.5098	Remote Similarity	NPC151543
0.5096	Remote Similarity	NPC21691
0.5094	Remote Similarity	NPC293330
0.5085	Remote Similarity	NPC472269
0.5067	Remote Similarity	NPC69811
0.5065	Remote Similarity	NPC471384
0.5064	Remote Similarity	NPC471577
0.5062	Remote Similarity	NPC202828
0.5062	Remote Similarity	NPC119592
0.5033	Remote Similarity	NPC607904
0.5032	Remote Similarity	NPC166422
0.5032	Remote Similarity	NPC4749
0.5031	Remote Similarity	NPC298034
0.5031	Remote Similarity	NPC71065

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC478560 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8090
0.1-0.2	1031
0.2-0.3	29
0.3-0.4	0
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