NPASS Compound

Natural Product: NPC329878

Natural Product ID	NPC329878
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WBVBNDNVNTXVFP-UCMXPRAISA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	46882380
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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-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 5.8020 -3.8833 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 8.5504 -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 5.5311 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 3.8090 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 4.3130 5.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 6.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 8.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 7.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 5.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5619 4.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 9.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 9.2216 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 8.3017 5.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 4.2964 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 10.2890 5.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3358 4.0753 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 6.0733 5.9684 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 5.2274 -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 151152 1 0 152153 1 0 153154 1 0 154155 1 0 155156 1 0 156157 1 0 157158 1 0 156159 1 0 155160 1 0 154161 1 0 153162 1 0 135163 1 0 3164 1 1 164165 1 0 165166 1 0 166167 1 0 167168 1 0 168169 1 0 169170 1 0 169171 1 0 168172 1 0 167173 1 0 166174 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 148142 1 0 159152 1 0 171165 1 0 85 59 1 0 101 95 1 0 80 68 1 0 77 69 1 0 1175 1 0 1176 1 0 2177 1 0 4178 1 0 4179 1 0 4180 1 0 5181 1 0 5182 1 0 6183 1 0 6184 1 0 7185 1 0 9186 1 0 9187 1 0 9188 1 0 13189 1 6 14190 1 1 15191 1 0 15192 1 0 15193 1 0 17194 1 1 18195 1 6 19196 1 1 20197 1 0 21198 1 0 24199 1 0 24200 1 0 24201 1 0 25202 1 0 26203 1 0 26204 1 0 27205 1 0 27206 1 0 28207 1 0 28208 1 0 29209 1 0 31210 1 0 31211 1 0 31212 1 0 35213 1 6 36214 1 1 37215 1 0 37216 1 0 37217 1 0 39218 1 1 40219 1 6 41220 1 1 42221 1 0 43222 1 0 46223 1 0 46224 1 0 46225 1 0 47226 1 0 48227 1 0 48228 1 0 49229 1 0 49230 1 0 50231 1 0 50232 1 0 51233 1 0 53234 1 0 53235 1 0 53236 1 0 57237 1 1 58238 1 0 58239 1 0 60240 1 6 61241 1 0 61242 1 0 63243 1 0 63244 1 0 63245 1 0 64246 1 0 64247 1 0 64248 1 0 66249 1 0 67250 1 0 67251 1 0 68252 1 1 70253 1 0 70254 1 0 70255 1 0 71256 1 0 71257 1 0 72258 1 0 72259 1 0 73260 1 1 75261 1 0 75262 1 0 75263 1 0 76264 1 0 76265 1 0 76266 1 0 77267 1 0 78268 1 0 78269 1 0 79270 1 0 79271 1 0 81272 1 0 81273 1 0 81274 1 0 83275 1 0 83276 1 0 83277 1 0 84278 1 0 84279 1 0 85280 1 6 86281 1 0 88282 1 6 89283 1 1 90284 1 6 91285 1 1 92286 1 6 93287 1 0 93288 1 0 95289 1 6 96290 1 1 97291 1 6 98292 1 6 99293 1 6 100294 1 0 100295 1 0 100296 1 0 102297 1 0 103298 1 0 104299 1 0 106300 1 0 107301 1 0 109302 1 1 110303 1 6 111304 1 1 112305 1 6 113306 1 1 114307 1 0 114308 1 0 115309 1 0 117310 1 0 118311 1 0 119312 1 0 123313 1 1 124314 1 6 125315 1 1 126316 1 6 127317 1 1 128318 1 0 128319 1 0 129320 1 0 131321 1 0 132322 1 0 134323 1 1 135324 1 6 136325 1 6 137326 1 1 138327 1 6 139328 1 0 139329 1 0 139330 1 0 142331 1 6 143332 1 1 144333 1 6 145334 1 1 146335 1 0 146336 1 0 147337 1 0 149338 1 0 150339 1 0 152340 1 6 153341 1 1 154342 1 6 155343 1 1 156344 1 6 157345 1 0 157346 1 0 158347 1 0 160348 1 0 161349 1 0 162350 1 0 163351 1 0 165352 1 6 166353 1 1 167354 1 6 168355 1 1 169356 1 6 170357 1 0 170358 1 0 170359 1 0 172360 1 0 173361 1 0 174362 1 0 M END

Standard InCHIKey	WBVBNDNVNTXVFP-UCMXPRAISA-N
Standard InCHI	InChI=1S/C119H188O55/c1-22-113(16,172-105-87(144)76(133)69(126)52(8)154-105)36-26-29-49(5)98(149)165-92-54(10)157-107(89(146)82(92)139)174-115(18,24-3)37-27-30-50(6)99(150)166-91-53(9)156-106(88(145)81(91)138)173-114(17,23-2)35-25-28-48(4)97(148)163-67-42-119(110(151)171-109-96(79(136)72(129)60(45-122)161-109)170-104-90(147)94(168-102-85(142)77(134)70(127)58(43-120)158-102)93(55(11)155-104)167-101-83(140)73(130)61(46-123)160-101)57(40-111(67,12)13)56-31-32-64-116(19)38-34-66(112(14,15)63(116)33-39-117(64,20)118(56,21)41-65(119)124)164-108-95(169-103-86(143)78(135)71(128)59(44-121)159-103)80(137)74(131)62(162-108)47-152-100-84(141)75(132)68(125)51(7)153-100/h22-24,28-31,51-55,57-96,100-109,120-147H,1-3,25-27,32-47H2,4-21H3/b48-28-,49-29+,50-30+/t51-,52-,53-,54-,55+,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-,92-,93+,94+,95-,96-,100-,101+,102+,103+,104+,105+,106+,107+,108+,109+,113-,114-,115-,116+,117-,118-,119-/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](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)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:	2497.19	Volume:	2392.893 ? Van der Waals volume.
Dense:	1.044	LogP:	1.185 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.202 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.763 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	47.0	Rigid Bonds:	95.0
TPSA:	847.01 ? Topological Polar Surface Area.	H-Bond Acceptor:	55.0
H-Bond Donor:	28.0	Rings:	15.0
Heavy Atoms:	55.0

MedChem Properties

QED Drug-Likeness Score:	0.009	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.148	Fsp³:	0.849
MCE-18:	354.682 ? 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:	0.799	Fluc inhibitor:	0.333 ? 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:	0.442	Promiscuous compounds:	0.245

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.335	MDCK Permeability:	-4.602
Pgp-inhibitor:	0.0	Pgp-substrate:	0.052
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):	1.0
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:	0.001
Plasma Protein Binding (PPB):	49.301%	Volume Distribution (VD):	-0.168
Fu:	20.183% ? 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:	1.0
HLM stability:	0.622 ? 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):

-3.042

Half-life (T1/2):

7.646

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.907	Drug-induced Liver Injury (DILI):	0.999
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:	0.88	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.972	RPMI-8226 Immunitoxicity:	0.937
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.927
BCF:	0.092 ? 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:	4.234 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.903 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.364 ? 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
NPO12634	Albizia coriaria	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[19778067]
NPO12634	Albizia coriaria	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
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	2

Activity Type	# Activity
Cell line	2

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
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	4200.0	nM	PMID[19778067]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	6700.0	nM	PMID[19778067]

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 NPC329878 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	25195
0.1-0.2	21359
0.2-0.3	2202
0.3-0.4	680
0.4-0.5	336
0.5-0.6	46
0.6-0.7	10
0.7-0.8	0
0.8-0.85	7
0.85-0.9	7
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9403	High Similarity	NPC222951
0.9104	High Similarity	NPC300655
0.9091	High Similarity	NPC329893
0.9	High Similarity	NPC322904
0.8905	High Similarity	NPC311178
0.8873	High Similarity	NPC319719
0.8681	High Similarity	NPC265699
0.8613	High Similarity	NPC43589
0.8551	High Similarity	NPC196874
0.85	High Similarity	NPC478559
0.85	High Similarity	NPC478560
0.8414	Intermediate Similarity	NPC324933
0.8252	Intermediate Similarity	NPC475444
0.8252	Intermediate Similarity	NPC473679
0.8085	Intermediate Similarity	NPC233223
0.8085	Intermediate Similarity	NPC183816
0.8085	Intermediate Similarity	NPC220838
0.8014	Intermediate Similarity	NPC484829
0.7935	Intermediate Similarity	NPC187497
0.7905	Intermediate Similarity	NPC100612
0.7829	Intermediate Similarity	NPC488201
0.7677	Intermediate Similarity	NPC174336
0.7651	Intermediate Similarity	NPC113620
0.7639	Intermediate Similarity	NPC45606
0.7419	Intermediate Similarity	NPC488204
0.7343	Intermediate Similarity	NPC475177
0.7197	Intermediate Similarity	NPC488202
0.6981	Remote Similarity	NPC488200
0.6959	Remote Similarity	NPC484831
0.6959	Remote Similarity	NPC484830
0.6842	Remote Similarity	NPC13989
0.6813	Remote Similarity	NPC488203
0.6707	Remote Similarity	NPC488513
0.6324	Remote Similarity	NPC207738
0.6319	Remote Similarity	NPC488620
0.6138	Remote Similarity	NPC470876
0.6028	Remote Similarity	NPC123522
0.5959	Remote Similarity	NPC286457
0.5915	Remote Similarity	NPC488619
0.5906	Remote Similarity	NPC309223
0.5854	Remote Similarity	NPC488618
0.5752	Remote Similarity	NPC102505
0.5752	Remote Similarity	NPC488514
0.5621	Remote Similarity	NPC220160
0.554	Remote Similarity	NPC105800
0.5533	Remote Similarity	NPC473452
0.5524	Remote Similarity	NPC104137
0.5524	Remote Similarity	NPC26626
0.5513	Remote Similarity	NPC489209
0.5503	Remote Similarity	NPC482013
0.55	Remote Similarity	NPC489208
0.5486	Remote Similarity	NPC470915
0.5443	Remote Similarity	NPC33012
0.5439	Remote Similarity	NPC472270
0.5439	Remote Similarity	NPC112492
0.54	Remote Similarity	NPC85154
0.5385	Remote Similarity	NPC481079
0.538	Remote Similarity	NPC8524
0.5357	Remote Similarity	NPC164389
0.5342	Remote Similarity	NPC172365
0.5338	Remote Similarity	NPC470911
0.5294	Remote Similarity	NPC475514
0.5282	Remote Similarity	NPC123796
0.5263	Remote Similarity	NPC470518
0.526	Remote Similarity	NPC484059
0.526	Remote Similarity	NPC484060
0.5248	Remote Similarity	NPC232237
0.5229	Remote Similarity	NPC13998
0.5208	Remote Similarity	NPC470914
0.52	Remote Similarity	NPC603137
0.5174	Remote Similarity	NPC23020
0.5166	Remote Similarity	NPC470517
0.5135	Remote Similarity	NPC185466
0.5127	Remote Similarity	NPC224381
0.5127	Remote Similarity	NPC482010
0.5068	Remote Similarity	NPC210729
0.5068	Remote Similarity	NPC82931
0.5065	Remote Similarity	NPC57484
0.5063	Remote Similarity	NPC70809
0.5035	Remote Similarity	NPC173859
0.5035	Remote Similarity	NPC148603
0.5034	Remote Similarity	NPC470477
0.5034	Remote Similarity	NPC64715

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329878 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7990
0.1-0.2	1130
0.2-0.3	28
0.3-0.4	2
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