NPASS Compound

Natural Product: NPC51748

Natural Product ID	NPC51748
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MRDFHICWVSPYMK-RSYYVGGKSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	14588326
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

RDKit 2D 192202 0 0 0 0 0 0 0 0999 V2000 6.6281 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -1.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2181 -13.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6277 -12.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8882 -11.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2977 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4468 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1863 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7768 -8.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6277 -9.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4468 -7.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8563 -10.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4468 -12.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -12.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -8.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 4.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 7.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 8.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 9.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 10.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 11.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 12.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 12.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 10.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 13.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 12.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 12.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 14.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 15.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9367 14.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1972 13.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 12.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4367 14.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2772 16.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 15.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 10.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 6.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 8.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 5.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 7.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 7.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 5.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 3.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 3.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 1.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 3.3628 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16.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3753 16.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9472 12.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6588 13.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3395 13.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7660 16.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2142 17.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 11.2198 0.0000 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 2 0 18 16 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 1 41 43 1 0 43 44 1 6 43 45 1 0 45 46 1 0 46 47 1 0 34 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 58 63 1 0 57 64 1 0 53 65 1 0 52 66 1 0 51 67 1 0 50 68 1 0 33 69 1 0 11 70 1 0 10 71 1 0 5 72 1 0 4 73 1 0 3 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 78 81 1 0 77 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 76 92 1 0 7 2 1 0 14 9 1 0 25 18 1 0 43 26 1 0 65 49 1 0 80 75 1 0 88 83 1 0 46 18 1 0 61 56 1 0 41 29 1 0 38 30 1 0 1 93 1 0 1 94 1 0 1 95 1 0 2 96 1 1 3 97 1 6 4 98 1 1 5 99 1 1 6100 1 6 9101 1 1 10102 1 6 11103 1 1 12104 1 0 12105 1 0 14106 1 6 19107 1 0 19108 1 0 20109 1 0 20110 1 0 22111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 23116 1 0 24117 1 0 24118 1 0 25119 1 1 27120 1 0 28121 1 0 28122 1 0 29123 1 6 31124 1 0 31125 1 0 31126 1 0 32127 1 0 32128 1 0 33129 1 6 34130 1 6 36131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 37136 1 0 38137 1 6 39138 1 0 39139 1 0 40140 1 0 40141 1 0 42142 1 0 42143 1 0 42144 1 0 44145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 1 47151 1 0 49152 1 6 50153 1 1 51154 1 6 52155 1 1 53156 1 6 54157 1 0 54158 1 0 56159 1 6 57160 1 1 58161 1 6 59162 1 6 60163 1 0 60164 1 0 62165 1 0 63166 1 0 64167 1 0 66168 1 0 67169 1 0 68170 1 0 69171 1 0 70172 1 0 71173 1 0 72174 1 0 73175 1 0 75176 1 1 76177 1 6 77178 1 1 78179 1 1 79180 1 0 79181 1 0 81182 1 0 83183 1 6 84184 1 1 85185 1 6 86186 1 1 87187 1 0 87188 1 0 89189 1 0 90190 1 0 91191 1 0 92192 1 0 M END

Standard InCHIKey	MRDFHICWVSPYMK-RSYYVGGKSA-N
Standard InCHI	InChI=1S/C62H100O30/c1-23-46(88-52-45(79)47(30(67)21-83-52)89-51-42(76)36(70)28(65)19-82-51)40(74)44(78)53(86-23)90-48-37(71)29(66)20-84-55(48)92-56(80)62-14-13-57(2,3)15-25(62)24-9-10-33-59(6)16-26(63)49(58(4,5)32(59)11-12-60(33,7)61(24,8)17-34(62)68)91-54-43(77)39(73)38(72)31(87-54)22-85-50-41(75)35(69)27(64)18-81-50/h9,23,25-55,63-79H,10-22H2,1-8H3/t23-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,59-,60+,61+,62+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([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)O1)O)O)O)O)O)O)O)O)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

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1324.63	Volume:	1245.22 ? Van der Waals volume.
Dense:	1.064	LogP:	0.508 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.149 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.439 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	63.0
TPSA:	471.74 ? Topological Polar Surface Area.	H-Bond Acceptor:	30.0
H-Bond Donor:	17.0	Rings:	11.0
Heavy Atoms:	30.0

MedChem Properties

QED Drug-Likeness Score:	0.047	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.715	Fsp³:	0.952
MCE-18:	240.248 ? 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:	0.678	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.006 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.316	Promiscuous compounds:	0.086

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.924	MDCK Permeability:	-4.958
Pgp-inhibitor:	0.0	Pgp-substrate:	0.997
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):	0.822
20% Bioavailability (F20%):	0.409	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.011
Plasma Protein Binding (PPB):	60.787%	Volume Distribution (VD):	-0.287
Fu:	20.518% ? 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:	0.002
HLM stability:	0.033 ? 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):

-0.733

Half-life (T1/2):

4.156

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.712	Drug-induced Liver Injury (DILI):	0.952
AMES Toxicity:	0.988	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.003	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.66	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.029	RPMI-8226 Immunitoxicity:	0.612
A549 Cytotoxicity:	0.992	Hek293 Cytotoxicity:	0.577
BCF:	0.933 ? 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:	3.38 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.899 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.849 ? 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
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30931559]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28688	Aster tataricus	Species	Asteraceae	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 NPC51748 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	24653
0.1-0.2	21751
0.2-0.3	2562
0.3-0.4	535
0.4-0.5	231
0.5-0.6	72
0.6-0.7	25
0.7-0.8	0
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8929	High Similarity	NPC13998
0.8407	Intermediate Similarity	NPC480423
0.8211	Intermediate Similarity	NPC480421
0.8033	Intermediate Similarity	NPC102505
0.8033	Intermediate Similarity	NPC488514
0.8	Intermediate Similarity	NPC309223
0.7949	Intermediate Similarity	NPC85154
0.7851	Intermediate Similarity	NPC144644
0.7851	Intermediate Similarity	NPC170407
0.76	Intermediate Similarity	NPC68767
0.7561	Intermediate Similarity	NPC37860
0.75	Intermediate Similarity	NPC480420
0.7438	Intermediate Similarity	NPC473386
0.7417	Intermediate Similarity	NPC471577
0.7414	Intermediate Similarity	NPC815
0.7323	Intermediate Similarity	NPC293031
0.725	Intermediate Similarity	NPC480419
0.7209	Intermediate Similarity	NPC8524
0.7179	Intermediate Similarity	NPC104137
0.7179	Intermediate Similarity	NPC26626
0.7177	Intermediate Similarity	NPC471580
0.7154	Intermediate Similarity	NPC33012
0.7031	Intermediate Similarity	NPC142151
0.7016	Intermediate Similarity	NPC237191
0.7	Intermediate Similarity	NPC153673
0.6899	Remote Similarity	NPC224381
0.687	Remote Similarity	NPC51099
0.6842	Remote Similarity	NPC275225
0.6825	Remote Similarity	NPC480418
0.6822	Remote Similarity	NPC70809
0.6769	Remote Similarity	NPC267694
0.6742	Remote Similarity	NPC110385
0.6693	Remote Similarity	NPC286457
0.6644	Remote Similarity	NPC472270
0.6644	Remote Similarity	NPC112492
0.6643	Remote Similarity	NPC485563
0.6581	Remote Similarity	NPC488526
0.6562	Remote Similarity	NPC473452
0.6515	Remote Similarity	NPC220160
0.6327	Remote Similarity	NPC23020
0.6324	Remote Similarity	NPC480422
0.6312	Remote Similarity	NPC297950
0.6296	Remote Similarity	NPC480417
0.6268	Remote Similarity	NPC472268
0.626	Remote Similarity	NPC475514
0.6198	Remote Similarity	NPC488517
0.6099	Remote Similarity	NPC489208
0.6033	Remote Similarity	NPC164389
0.6015	Remote Similarity	NPC470876
0.6013	Remote Similarity	NPC488513
0.596	Remote Similarity	NPC472269
0.5954	Remote Similarity	NPC488560
0.5902	Remote Similarity	NPC232237
0.5899	Remote Similarity	NPC489209
0.5809	Remote Similarity	NPC236638
0.5809	Remote Similarity	NPC294453
0.5769	Remote Similarity	NPC123522
0.5693	Remote Similarity	NPC202828
0.5693	Remote Similarity	NPC119592
0.5672	Remote Similarity	NPC4749
0.5639	Remote Similarity	NPC283417
0.5639	Remote Similarity	NPC200049
0.558	Remote Similarity	NPC481081
0.5564	Remote Similarity	NPC123199
0.5563	Remote Similarity	NPC475584
0.5563	Remote Similarity	NPC475152
0.5547	Remote Similarity	NPC41061
0.5547	Remote Similarity	NPC227551
0.5546	Remote Similarity	NPC1046
0.554	Remote Similarity	NPC33068
0.5533	Remote Similarity	NPC475394
0.5522	Remote Similarity	NPC475160
0.5522	Remote Similarity	NPC473714
0.5515	Remote Similarity	NPC57484
0.55	Remote Similarity	NPC475208
0.5492	Remote Similarity	NPC173583
0.5492	Remote Similarity	NPC480424
0.5476	Remote Similarity	NPC105800
0.5468	Remote Similarity	NPC305981
0.5455	Remote Similarity	NPC60557
0.5455	Remote Similarity	NPC67857
0.5448	Remote Similarity	NPC475209
0.5429	Remote Similarity	NPC261506
0.5429	Remote Similarity	NPC302543
0.5429	Remote Similarity	NPC4328
0.5414	Remote Similarity	NPC79643
0.5401	Remote Similarity	NPC21691
0.5397	Remote Similarity	NPC305267
0.5385	Remote Similarity	NPC69811
0.5354	Remote Similarity	NPC63159
0.5352	Remote Similarity	NPC482010
0.5338	Remote Similarity	NPC76972
0.5338	Remote Similarity	NPC469782
0.5338	Remote Similarity	NPC204414
0.5333	Remote Similarity	NPC135904
0.5328	Remote Similarity	NPC481080
0.5319	Remote Similarity	NPC298034
0.5319	Remote Similarity	NPC71065
0.5315	Remote Similarity	NPC250247
0.5303	Remote Similarity	NPC11242
0.529	Remote Similarity	NPC476068
0.5274	Remote Similarity	NPC485562
0.5267	Remote Similarity	NPC295823
0.5267	Remote Similarity	NPC174720
0.5267	Remote Similarity	NPC475467
0.521	Remote Similarity	NPC476113
0.5197	Remote Similarity	NPC329893
0.5197	Remote Similarity	NPC117714
0.5177	Remote Similarity	NPC293330
0.5154	Remote Similarity	NPC488515
0.5152	Remote Similarity	NPC241909
0.5143	Remote Similarity	NPC110633
0.5132	Remote Similarity	NPC484831
0.5113	Remote Similarity	NPC481078
0.5076	Remote Similarity	NPC481079
0.5075	Remote Similarity	NPC210729
0.5075	Remote Similarity	NPC82931
0.5063	Remote Similarity	NPC311178
0.5038	Remote Similarity	NPC64715
0.5033	Remote Similarity	NPC475177
0.5033	Remote Similarity	NPC484830
0.503	Remote Similarity	NPC475527

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC51748 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7815
0.1-0.2	1301
0.2-0.3	33
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