NPASS Compound

Natural Product: NPC470867

Natural Product ID	NPC470867
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Capsicoside E
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2271378
PubChem CID	10898580
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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 3D 205215 0 0 0 0 0 0 0 0999 V2000 7.6567 0.0449 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -1.0926 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5660 -1.8871 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9321 -1.2492 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -0.4422 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -1.3375 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -2.0187 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -1.6172 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 -2.2180 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -1.5284 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -0.6600 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -0.5284 -2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.0439 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -0.6087 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -0.7988 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -1.6212 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -2.9862 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -2.7418 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -1.8285 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.3416 -0.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -3.1687 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 -3.7436 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -2.5515 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -1.3843 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -1.4014 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -2.4714 -2.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -0.0938 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 1.0145 -1.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 -1.2793 0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 -0.1512 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2797 0.5733 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7388 0.5140 2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 1.3983 3.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3783 0.7431 3.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 -0.4285 2.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 1.7142 3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 1.1558 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 2.6595 3.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9726 0.7383 3.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3688 -0.2275 4.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4249 -1.1419 3.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8422 -0.7476 4.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9636 0.4444 4.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9164 0.4241 5.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6305 0.3339 5.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1891 -0.7118 6.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5078 -0.6880 7.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8125 1.5964 4.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3928 -0.4640 2.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2261 -1.4025 2.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 0.2322 0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2145 1.0822 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4512 1.9587 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7174 1.2843 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4849 -0.1780 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2772 -0.3861 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 0.4681 -1.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8270 -1.8270 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9665 -2.6344 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5623 -0.7182 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0614 1.7757 -2.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1725 2.5774 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8600 3.8139 -2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6068 3.4436 -4.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1014 2.0654 -4.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3667 1.6888 -3.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3366 1.9388 -2.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5956 2.3422 -4.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6746 2.0858 -5.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3753 2.0134 -6.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0755 4.4328 -5.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8074 4.8270 -2.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 2.2905 0.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -2.9448 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -4.8358 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -3.7424 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 0.5290 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 -3.5223 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1083 -0.5744 -1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5128 -0.6478 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9744 0.7655 0.4243 C 0 0 0 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-3.0748 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1274 -3.4206 0.5431 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 1 0 13 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 25 26 1 0 25 27 1 0 27 28 1 0 24 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 34 36 1 0 36 37 1 0 33 38 1 0 32 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 43 48 1 0 42 49 1 0 41 50 1 0 31 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 56 58 1 0 58 59 1 0 55 60 1 0 54 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 65 70 1 0 64 71 1 0 63 72 1 0 53 73 1 0 23 74 1 0 22 75 1 0 17 76 1 0 15 77 1 0 7 78 1 0 4 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 2 0 83 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 91 93 1 0 93 94 1 0 90 95 1 0 89 96 1 0 88 97 1 0 80 98 1 0 98 99 1 0 80 2 1 0 92 87 1 0 7 3 1 0 67 62 1 0 11 6 1 0 15 10 1 0 19 14 1 0 26 21 1 0 35 30 1 0 45 40 1 0 57 52 1 0 1100 1 0 1101 1 0 1102 1 0 2103 1 0 3104 1 0 4105 1 0 5106 1 0 5107 1 0 6108 1 0 8109 1 0 8110 1 0 9111 1 0 9112 1 0 10113 1 0 11114 1 0 12115 1 0 12116 1 0 13117 1 0 13118 1 0 14119 1 0 16120 1 0 16121 1 0 17122 1 0 18123 1 0 19124 1 0 19125 1 0 21126 1 0 22127 1 0 23128 1 0 24129 1 0 25130 1 0 27131 1 0 27132 1 0 28133 1 0 30134 1 0 31135 1 0 32136 1 0 33137 1 0 34138 1 0 36139 1 0 36140 1 0 37141 1 0 38142 1 0 40143 1 0 41144 1 0 42145 1 0 43146 1 0 44147 1 0 46148 1 0 46149 1 0 47150 1 0 48151 1 0 49152 1 0 50153 1 0 52154 1 0 53155 1 0 54156 1 0 55157 1 0 56158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 62163 1 0 63164 1 0 64165 1 0 65166 1 0 66167 1 0 68168 1 0 68169 1 0 69170 1 0 70171 1 0 71172 1 0 72173 1 0 73174 1 0 74175 1 0 75176 1 0 76177 1 0 77178 1 0 77179 1 0 77180 1 0 78181 1 0 78182 1 0 78183 1 0 81184 1 0 81185 1 0 82186 1 0 82187 1 0 84188 1 0 84189 1 0 85190 1 0 85191 1 0 87192 1 0 88193 1 0 89194 1 0 90195 1 0 91196 1 0 93197 1 0 93198 1 0 94199 1 0 95200 1 0 96201 1 0 97202 1 0 99203 1 0 99204 1 0 99205 1 0 M END

Standard InCHIKey	PRHKAXKZWQKOLN-FFYBEAOXSA-N
Standard InCHI	InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,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+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1
SMILES	CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(=C)COC1C(C(C(C(O1)CO)O)O)O)OC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1434.65	Volume:	1326.4 ? Van der Waals volume.
Dense:	1.082	LogP:	-3.664 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-2.516 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.013 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	23.0	Rigid Bonds:	61.0
TPSA:	554.05 ? Topological Polar Surface Area.	H-Bond Acceptor:	35.0
H-Bond Donor:	21.0	Rings:	11.0
Heavy Atoms:	35.0

MedChem Properties

QED Drug-Likeness Score:	0.033	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.902	Fsp³:	0.969
MCE-18:	227.778 ? 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:	0.0	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.313 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.551	Promiscuous compounds:	0.005

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-8.054	MDCK Permeability:	-4.576
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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%):	0.995	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	MRP1:	1.0
Plasma Protein Binding (PPB):	3.112%	Volume Distribution (VD):	-0.522
Fu:	57.491% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.741	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.999	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.069	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

-1.719

Half-life (T1/2):

4.626

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.083
Human Hepatotoxicity (H-HT):	0.529	Drug-induced Liver Injury (DILI):	0.349
AMES Toxicity:	0.754	Rat Oral Acute Toxicity:	0.025
Maximum Recommended Daily Dose:	0.007	Skin Sensitization:	0.011
Carcinogencity:	0.002	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.437	Ototoxicity:	1.0
Hematotoxicity:	0.001	Drug-induced Nephrotoxicity:	0.003
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.153
A549 Cytotoxicity:	0.002	Hek293 Cytotoxicity:	0.905
BCF:	0.45 ? 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:	3.26 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.771 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.658 ? 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
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1007/BF00232372]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	Granola: the 1999 growing season	DOI[10.1016/S0956-7135(03)00077-X]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	seeds	n.a.	n.a.	PMID[12105963]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2831703]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]

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
MIC	36

Activity Type	# Activity
Organism	36

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
NPT4127	Organism	Pseudomonas stutzeri	Pseudomonas stutzeri	MIC	>	1000.0	ug.mL-1	PMID[17287127]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	1000.0	ug.mL-1	PMID[20159656]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	1000.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	1000.0	ug.mL-1	PMID[20159656]
NPT4130	Organism	Lactobacillus rhamnosus	Lactobacillus rhamnosus	MIC	=	1000.0	ug.mL-1	PMID[20159656]
NPT4131	Organism	Bacillus licheniformis DSM 13=ATCC 14580	Bacillus licheniformis DSM 13=ATCC 14580	MIC	>	1000.0	ug.mL-1	PMID[11716514]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	1000.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT6635	Organism	Hanseniaspora guilliermondii	Hanseniaspora guilliermondii	MIC	=	50.0	ug.mL-1	PMID[25218912]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	25.0	ug.mL-1	PMID[25233084]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	50.0	ug.mL-1	PMID[15217287]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1000.0	ug.mL-1	PMID[19828313]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	1000.0	ug.mL-1	PMID[17524651]
NPT4128	Organism	Lactobacillus fermentum	Lactobacillus fermentum	MIC	=	1000.0	ug.mL-1	PMID[17524651]
NPT4129	Organism	Lactobacillus casei	Lactobacillus casei	MIC	=	1000.0	ug.mL-1	PMID[17524651]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	1000.0	ug.mL-1	PMID[17524651]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	1000.0	ug.mL-1	PMID[17524651]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	1000.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	>	1000.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC	>	1000.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	500.0	ug.mL-1	PMID[10411602]
NPT923	Organism	Rhizopus oryzae	Rhizopus oryzae	MIC	=	125.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT4132	Organism	Setophoma terrestris	Setophoma terrestris	MIC	=	125.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT3086	Organism	Penicillium expansum	Penicillium expansum	MIC	=	1000.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT5427	Organism	Hanseniaspora uvarum	Hanseniaspora uvarum	MIC	=	25.0	ug.mL-1	PMID[19482476]
NPT765	Organism	Schizosaccharomyces pombe	Schizosaccharomyces pombe	MIC	=	100.0	ug.mL-1	PMID[25218912]
NPT6379	Organism	Saccharomycodes ludwigii	Saccharomycodes ludwigii	MIC	=	50.0	ug.mL-1	PMID[25218912]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	1000.0	ug.mL-1	PMID[20159656]
NPT6533	Organism	Hanseniaspora vineae	Hanseniaspora vineae	MIC	=	50.0	ug.mL-1	PMID[25238284]
NPT6538	Organism	Hanseniaspora osmophila	Hanseniaspora osmophila	MIC	=	100.0	ug.mL-1	PMID[25218912]

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 NPC470867 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	26703
0.1-0.2	20220
0.2-0.3	2415
0.3-0.4	369
0.4-0.5	76
0.5-0.6	45
0.6-0.7	22
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8505	High Similarity	NPC470862
0.75	Intermediate Similarity	NPC232611
0.7364	Intermediate Similarity	NPC151134
0.7281	Intermediate Similarity	NPC470864
0.7232	Intermediate Similarity	NPC115165
0.7217	Intermediate Similarity	NPC83137
0.6975	Remote Similarity	NPC470866
0.6957	Remote Similarity	NPC470861
0.685	Remote Similarity	NPC481190
0.6842	Remote Similarity	NPC184617
0.6723	Remote Similarity	NPC132080
0.6695	Remote Similarity	NPC92710
0.6667	Remote Similarity	NPC263359
0.6549	Remote Similarity	NPC473601
0.6538	Remote Similarity	NPC330026
0.6486	Remote Similarity	NPC125324
0.6471	Remote Similarity	NPC232037
0.6429	Remote Similarity	NPC210569
0.6387	Remote Similarity	NPC473518
0.6387	Remote Similarity	NPC116756
0.6379	Remote Similarity	NPC51172
0.6379	Remote Similarity	NPC49032
0.6364	Remote Similarity	NPC54619
0.6134	Remote Similarity	NPC97700
0.6134	Remote Similarity	NPC30856
0.6083	Remote Similarity	NPC51520
0.6083	Remote Similarity	NPC303069
0.6031	Remote Similarity	NPC244431
0.5968	Remote Similarity	NPC476112
0.5968	Remote Similarity	NPC307534
0.5902	Remote Similarity	NPC470863
0.5873	Remote Similarity	NPC31896
0.5846	Remote Similarity	NPC220836
0.5827	Remote Similarity	NPC329820
0.5726	Remote Similarity	NPC475625
0.5702	Remote Similarity	NPC206003
0.5702	Remote Similarity	NPC473610
0.5669	Remote Similarity	NPC84111
0.5669	Remote Similarity	NPC287483
0.5669	Remote Similarity	NPC470865
0.563	Remote Similarity	NPC475351
0.5615	Remote Similarity	NPC94086
0.5615	Remote Similarity	NPC473817
0.5593	Remote Similarity	NPC195297
0.5575	Remote Similarity	NPC294686
0.5564	Remote Similarity	NPC79900
0.5547	Remote Similarity	NPC256983
0.5512	Remote Similarity	NPC108072
0.5439	Remote Similarity	NPC234352
0.5431	Remote Similarity	NPC121453
0.5354	Remote Similarity	NPC309278
0.5351	Remote Similarity	NPC325828
0.5347	Remote Similarity	NPC481189
0.5345	Remote Similarity	NPC222731
0.5338	Remote Similarity	NPC248202
0.531	Remote Similarity	NPC329727
0.5308	Remote Similarity	NPC233433
0.5308	Remote Similarity	NPC477811
0.5294	Remote Similarity	NPC107962
0.5245	Remote Similarity	NPC329807
0.5217	Remote Similarity	NPC305771
0.5217	Remote Similarity	NPC94072
0.5217	Remote Similarity	NPC169816
0.5185	Remote Similarity	NPC473505
0.5182	Remote Similarity	NPC208832
0.5118	Remote Similarity	NPC98018
0.5118	Remote Similarity	NPC308459
0.5118	Remote Similarity	NPC284104
0.5118	Remote Similarity	NPC103616
0.5075	Remote Similarity	NPC262050
0.5074	Remote Similarity	NPC477807
0.5072	Remote Similarity	NPC32707
0.504	Remote Similarity	NPC475643

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470867 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7874
0.1-0.2	1215
0.2-0.3	53
0.3-0.4	5
0.4-0.5	2
0.5-0.6	1
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
0.5351	Remote Similarity	NPD8171	Phase 2

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