NPASS Compound

Natural Product: NPC483170

Natural Product ID	NPC483170
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YKPGCKJGLDGPLP-AQGICELVSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 197202 0 0 0 0 0 0 0 0999 V2000 18.3684 6.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2193 5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0702 4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9212 3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7721 2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4740 0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3249 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1758 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0268 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -4.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -5.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 -3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -5.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -5.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -3.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.8121 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 2.6491 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 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 -0.4895 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 -5.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 -4.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 -4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2757 -2.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3463 -5.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4953 -6.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3104 -4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2746 -2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 -2.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8672 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1277 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8672 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 9.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 10.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 11.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 12.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -7.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -9.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -10.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -11.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -10.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -9.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 -1.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -4.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -1.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -0.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 -2.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -5.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -7.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -6.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -6.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3821 -6.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6444 -7.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5312 -7.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5924 -5.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5685 -4.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2388 -1.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4237 -3.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1256 -1.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -3.0254 0.0000 H 0 0 0 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -8.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -10.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -12.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -11.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 -9.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -11.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -8.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -13.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -12.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -11.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -7.8776 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 34 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 33 45 1 0 32 46 1 0 28 47 1 0 47 48 1 0 48 49 2 0 48 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 61 62 1 0 62 63 1 0 63 64 1 0 59 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 70 72 1 0 69 73 1 0 68 74 1 0 67 75 1 0 17 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 80 84 1 0 79 85 1 0 78 86 1 0 16 87 1 0 21 15 1 0 29 23 1 0 37 31 1 0 72 66 1 0 83 77 1 0 75 27 1 0 1 88 1 0 1 89 1 0 1 90 1 0 2 91 1 0 2 92 1 0 3 93 1 0 3 94 1 0 4 95 1 0 4 96 1 0 5 97 1 0 5 98 1 0 6 99 1 0 6100 1 0 7101 1 0 7102 1 0 8103 1 0 8104 1 0 9105 1 0 9106 1 0 10107 1 0 10108 1 0 11109 1 0 11110 1 0 15111 1 1 16112 1 1 17113 1 6 18114 1 1 19115 1 0 19116 1 0 19117 1 0 21118 1 6 23119 1 1 24120 1 6 25121 1 0 25122 1 0 25123 1 0 27124 1 1 28125 1 6 29126 1 6 31127 1 1 32128 1 6 33129 1 6 34130 1 1 35131 1 6 36132 1 0 36133 1 0 36134 1 0 41135 1 6 42136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 44143 1 0 45144 1 0 46145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 6 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 64173 1 0 64174 1 0 64175 1 0 66176 1 1 67177 1 6 68178 1 1 69179 1 1 70180 1 1 71181 1 0 71182 1 0 71183 1 0 73184 1 0 74185 1 0 77186 1 6 78187 1 1 79188 1 1 80189 1 6 81190 1 1 82191 1 0 82192 1 0 82193 1 0 84194 1 0 85195 1 0 86196 1 0 87197 1 0 M END

Standard InCHIKey	YKPGCKJGLDGPLP-AQGICELVSA-N
Standard InCHI	InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-55-50(73)52(84-59-48(71)45(68)43(66)35(5)75-59)38(8)78-62(55)85-53-39(9)79-63-57(56(53)87-60-49(72)47(70)51(37(7)77-60)83-58(74)34(4)12-3)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-63)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3/t34-,35-,36+,37-,38-,39-,40+,43-,44-,45+,46-,47-,48+,49+,50+,51-,52-,53-,54+,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1
SMILES	CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)[C@@H](C)CC)O)O)OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O2)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1250.74	Volume:	1249.921 ? Van der Waals volume.
Dense:	1.001	LogP:	5.733 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.942 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.451 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	26.0	Rigid Bonds:	49.0
TPSA:	333.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	8.0	Rings:	6.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.034	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.357	Fsp³:	0.952
MCE-18:	123.317 ? 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:	0.999	Fluc inhibitor:	0.333 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? 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:	0.556	Promiscuous compounds:	0.062

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.52	MDCK Permeability:	-4.974
Pgp-inhibitor:	0.0	Pgp-substrate:	0.974
PAMPA:	0.997 ? 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):	0.002
20% Bioavailability (F20%):	0.005	30% Bioavailability (F30%):	0.38
50% Bioavailability (F50%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.993
Plasma Protein Binding (PPB):	94.545%	Volume Distribution (VD):	0.01
Fu:	4.391% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.997
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.208

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:	0.001
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.32 ? 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):

0.68

Half-life (T1/2):

3.265

ADMET: Toxicity

hERG Blockers:	0.074	hERG Blockers (10um):	0.401
Human Hepatotoxicity (H-HT):	0.291	Drug-induced Liver Injury (DILI):	0.957
AMES Toxicity:	0.27	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:	0.005	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.579	Drug-induced Nephrotoxicity:	0.899
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.621
A549 Cytotoxicity:	0.993	Hek293 Cytotoxicity:	0.342
BCF:	1.306 ? 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:	4.973 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.201 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.346 ? 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
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15730248]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	Leaves	Khon Kaen, Thailand	2002-APR	PMID[15921434]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19061389]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	ground entire plants	Hainan Province, China	2004-APR	PMID[19061389]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21338052]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31017778]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	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	1

Activity Type	# Activity
Cell line	3

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
NPT111	Cell line	K562	Homo sapiens	IC50	=	18300.0	nM	PMID[31017778]
NPT111	Cell line	K562	Homo sapiens	Activity	=	47.0	%	PMID[31017778]
NPT111	Cell line	K562	Homo sapiens	IC50	=	8500.0	nM	PMID[31017778]

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 NPC483170 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	23592
0.1-0.2	23286
0.2-0.3	2744
0.3-0.4	105
0.4-0.5	13
0.5-0.6	20
0.6-0.7	55
0.7-0.8	0
0.8-0.85	10
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9359	High Similarity	NPC119583
0.9125	High Similarity	NPC115013
0.8718	High Similarity	NPC89843
0.8554	High Similarity	NPC184915
0.8554	High Similarity	NPC224953
0.8434	Intermediate Similarity	NPC169345
0.8415	Intermediate Similarity	NPC307400
0.8415	Intermediate Similarity	NPC27289
0.8353	Intermediate Similarity	NPC44782
0.8193	Intermediate Similarity	NPC143421
0.8072	Intermediate Similarity	NPC477319
0.8023	Intermediate Similarity	NPC123204
0.8	Intermediate Similarity	NPC290012
0.8	Intermediate Similarity	NPC477317
0.8	Intermediate Similarity	NPC477318
0.7831	Intermediate Similarity	NPC109887
0.7738	Intermediate Similarity	NPC267592
0.7711	Intermediate Similarity	NPC477344
0.7701	Intermediate Similarity	NPC183888
0.7701	Intermediate Similarity	NPC259294
0.759	Intermediate Similarity	NPC478734
0.7561	Intermediate Similarity	NPC113745
0.7561	Intermediate Similarity	NPC477320
0.7561	Intermediate Similarity	NPC477323
0.7561	Intermediate Similarity	NPC477325
0.7561	Intermediate Similarity	NPC609436
0.75	Intermediate Similarity	NPC126685
0.7416	Intermediate Similarity	NPC472200
0.7412	Intermediate Similarity	NPC478733
0.7349	Intermediate Similarity	NPC22742
0.7349	Intermediate Similarity	NPC477346
0.7342	Intermediate Similarity	NPC606819
0.7317	Intermediate Similarity	NPC281563
0.7241	Intermediate Similarity	NPC297768
0.7176	Intermediate Similarity	NPC477331
0.7159	Intermediate Similarity	NPC472204
0.7143	Intermediate Similarity	NPC10883
0.7126	Intermediate Similarity	NPC146992
0.7126	Intermediate Similarity	NPC85759
0.7079	Intermediate Similarity	NPC476087
0.7079	Intermediate Similarity	NPC475667
0.7073	Intermediate Similarity	NPC146380
0.7	Intermediate Similarity	NPC478732
0.697	Remote Similarity	NPC10121
0.697	Remote Similarity	NPC198918
0.697	Remote Similarity	NPC290276
0.6966	Remote Similarity	NPC294748
0.6957	Remote Similarity	NPC269318
0.6923	Remote Similarity	NPC475270
0.6923	Remote Similarity	NPC475327
0.6897	Remote Similarity	NPC477326
0.6897	Remote Similarity	NPC600446
0.6897	Remote Similarity	NPC605013
0.6889	Remote Similarity	NPC238264
0.6889	Remote Similarity	NPC477345
0.6854	Remote Similarity	NPC173328
0.6842	Remote Similarity	NPC475241
0.6813	Remote Similarity	NPC238056
0.6747	Remote Similarity	NPC477350
0.6705	Remote Similarity	NPC158302
0.6667	Remote Similarity	NPC472205
0.6667	Remote Similarity	NPC604005
0.6667	Remote Similarity	NPC605014
0.6593	Remote Similarity	NPC186992
0.6526	Remote Similarity	NPC475164
0.6522	Remote Similarity	NPC478726
0.6506	Remote Similarity	NPC478729
0.6489	Remote Similarity	NPC163409
0.6486	Remote Similarity	NPC147032
0.6452	Remote Similarity	NPC478731
0.6413	Remote Similarity	NPC478730
0.6404	Remote Similarity	NPC477332
0.64	Remote Similarity	NPC35338
0.64	Remote Similarity	NPC204214
0.64	Remote Similarity	NPC92283
0.6374	Remote Similarity	NPC479061
0.6337	Remote Similarity	NPC28069
0.6322	Remote Similarity	NPC477329
0.6311	Remote Similarity	NPC611287
0.6304	Remote Similarity	NPC479060
0.6289	Remote Similarity	NPC473605
0.6289	Remote Similarity	NPC475375
0.6238	Remote Similarity	NPC63404
0.6207	Remote Similarity	NPC477328
0.6207	Remote Similarity	NPC477330
0.6196	Remote Similarity	NPC478722
0.6196	Remote Similarity	NPC60849
0.6186	Remote Similarity	NPC478728
0.618	Remote Similarity	NPC477349
0.6176	Remote Similarity	NPC77651
0.6154	Remote Similarity	NPC479059
0.6129	Remote Similarity	NPC478724
0.6122	Remote Similarity	NPC478727
0.6095	Remote Similarity	NPC600672
0.6095	Remote Similarity	NPC610996
0.6022	Remote Similarity	NPC478725
0.6019	Remote Similarity	NPC600940
0.6	Remote Similarity	NPC471024
0.598	Remote Similarity	NPC124878
0.598	Remote Similarity	NPC231888
0.5979	Remote Similarity	NPC475525
0.5979	Remote Similarity	NPC475540
0.5963	Remote Similarity	NPC472352
0.5957	Remote Similarity	NPC478723
0.5918	Remote Similarity	NPC476066
0.5918	Remote Similarity	NPC477347
0.5789	Remote Similarity	NPC479058
0.5743	Remote Similarity	NPC477348
0.5727	Remote Similarity	NPC610997
0.5714	Remote Similarity	NPC479057
0.5688	Remote Similarity	NPC600721
0.5688	Remote Similarity	NPC605872
0.5676	Remote Similarity	NPC471026
0.5612	Remote Similarity	NPC162925
0.5596	Remote Similarity	NPC471025
0.5306	Remote Similarity	NPC44682
0.5217	Remote Similarity	NPC475425
0.5158	Remote Similarity	NPC87153

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC483170 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7501
0.1-0.2	1585
0.2-0.3	64
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