NPASS Compound

Natural Product: NPC470864

Natural Product ID	NPC470864
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	22-O-Methylcapsicoside G
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2271373
PubChem CID	76323354
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 206216 0 0 0 0 0 0 0 0999 V2000 -4.4579 -2.8975 -3.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -1.9975 -3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -1.9743 -1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2131 -1.1296 -1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -1.5119 0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7018 -0.7316 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -1.4207 0.5089 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3360 -1.1015 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 0.1808 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 0.0933 0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6139 -1.0106 1.6098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1438 -0.9876 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -1.0160 2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.0678 2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -0.1261 1.4719 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4637 -0.3136 0.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9894 0.3012 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 -0.2528 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 0.2524 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7670 -0.4333 1.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7823 0.1231 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0769 -0.1566 1.3372 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6613 -0.2376 -0.1305 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6126 0.6502 -0.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0728 -0.0154 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6878 0.8820 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9668 0.8813 1.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3065 2.1066 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0558 2.2905 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6708 -0.2640 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6881 0.1050 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7153 -0.9915 1.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7398 -0.6750 2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5718 0.3712 2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5119 0.2905 1.4306 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8273 0.2946 2.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6454 -0.4066 1.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1264 -0.1438 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3519 1.2218 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3723 -0.1990 -0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6325 1.0596 -0.5794 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5698 1.4139 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3868 1.7768 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4711 2.1480 -0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7891 -1.3235 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1862 -1.5746 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 1.7500 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 1.4354 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -1.2146 0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2133 -1.9831 0.5812 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5077 -1.6734 -0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9010 -0.3766 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0041 -0.2201 -1.8311 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7035 0.5286 -2.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 1.8765 -2.7432 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2748 2.2549 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 3.6688 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7677 2.4809 -2.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8100 1.3454 -2.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2415 0.3148 -1.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1809 -0.6750 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5010 -0.7751 0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1900 -2.0100 0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1247 -2.9943 0.8469 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3806 -3.4186 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3596 -4.4381 -0.5728 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4618 -2.6958 1.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6055 -1.2253 1.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9270 -0.3543 0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9994 0.9561 1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9810 -0.9288 1.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4456 -0.5013 3.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3328 -1.4651 3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5955 -1.3920 2.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1528 -2.7443 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3876 -3.3595 1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7380 -0.4539 1.7988 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.3942 0.9349 2.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0619 0.8573 2.9971 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1431 1.3184 4.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4467 1.8895 1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0967 -0.4250 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5772 -3.4103 2.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0820 1.7596 -1.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9203 1.6771 -2.9336 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3585 2.9148 -3.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6969 3.1708 -3.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1643 3.5912 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4941 4.7745 -1.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6068 2.1479 -3.8324 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8817 0.8614 -4.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0001 0.6433 -2.8304 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5174 -0.6537 -2.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6722 -0.2202 -4.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1494 2.5787 -5.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2621 3.5693 -2.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -1.6400 1.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 -1.4879 2.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 -2.7342 -4.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -1.0303 -3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -2.4741 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 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88 89 1 0 87 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 91 94 1 0 90 95 1 0 58 96 1 0 50 97 1 0 49 98 1 0 51 3 1 0 60 53 1 0 69 62 1 0 79 72 1 0 92 85 1 0 12 7 1 0 20 15 1 0 27 22 1 0 42 35 1 0 16 10 1 0 23 19 1 0 1 99 1 0 2100 1 0 2101 1 0 3102 1 1 5103 1 6 7104 1 1 8105 1 0 8106 1 0 9107 1 0 9108 1 0 11109 1 6 12110 1 0 12111 1 0 13112 1 0 13113 1 0 14114 1 0 14115 1 0 15116 1 1 16117 1 6 17118 1 0 17119 1 0 18120 1 0 18121 1 0 20122 1 6 21123 1 0 21124 1 0 22125 1 1 23126 1 6 24127 1 6 25128 1 0 25129 1 0 25130 1 0 29131 1 0 29132 1 0 29133 1 0 30134 1 0 30135 1 0 31136 1 0 31137 1 0 32138 1 1 33139 1 0 33140 1 0 35141 1 6 37142 1 1 38143 1 0 38144 1 0 39145 1 0 40146 1 6 41147 1 6 42148 1 1 43149 1 0 44150 1 0 45151 1 0 46152 1 0 46153 1 0 46154 1 0 47155 1 0 47156 1 0 47157 1 0 48158 1 0 48159 1 0 48160 1 0 49161 1 1 50162 1 6 51163 1 6 53164 1 6 55165 1 6 56166 1 0 56167 1 0 57168 1 0 58169 1 1 59170 1 6 60171 1 1 62172 1 1 64173 1 1 65174 1 0 65175 1 0 66176 1 0 67177 1 6 68178 1 1 69179 1 6 70180 1 0 72181 1 1 74182 1 1 75183 1 0 75184 1 0 76185 1 0 77186 1 6 78187 1 1 79188 1 6 80189 1 0 81190 1 0 82191 1 0 83192 1 0 85193 1 6 87194 1 6 88195 1 0 88196 1 0 89197 1 0 90198 1 1 91199 1 6 92200 1 1 93201 1 0 94202 1 0 95203 1 0 96204 1 0 97205 1 0 98206 1 0 M END

Standard InCHIKey	BJACSFGCYREJOG-OBAOFOJISA-N
Standard InCHI	InChI=1S/C64H108O34/c1-23(22-86-56-47(80)43(76)38(71)31(16-65)88-56)8-13-64(85-5)24(2)37-30(98-64)15-29-27-7-6-25-14-26(9-11-62(25,3)28(27)10-12-63(29,37)4)87-57-50(83)46(79)52(36(21-70)93-57)94-61-55(54(42(75)35(20-69)92-61)96-59-49(82)45(78)40(73)33(18-67)90-59)97-60-51(84)53(41(74)34(19-68)91-60)95-58-48(81)44(77)39(72)32(17-66)89-58/h23-61,65-84H,6-22H2,1-5H3/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?/m1/s1
SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1420.67	Volume:	1320.246 ? Van der Waals volume.
Dense:	1.076	LogP:	-0.503 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.464 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.667 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	23.0	Rigid Bonds:	60.0
TPSA:	533.82 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	20.0	Rings:	11.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.042	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.751	Fsp³:	1.0
MCE-18:	224.016 ? 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:	0.557	Fluc inhibitor:	0.33 ? 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:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.491	Promiscuous compounds:	0.026

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.69	MDCK Permeability:	-4.945
Pgp-inhibitor:	0.0	Pgp-substrate:	0.893
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):	0.995
20% Bioavailability (F20%):	0.061	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	26.999%	Volume Distribution (VD):	-0.396
Fu:	48.857% ? 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:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.525
HLM stability:	0.002 ? 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):

-1.56

Half-life (T1/2):

4.632

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.834	Drug-induced Liver Injury (DILI):	0.995
AMES Toxicity:	1.0	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.019	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.968	Drug-induced Nephrotoxicity:	0.997
Genotoxicity:	0.002	RPMI-8226 Immunitoxicity:	0.243
A549 Cytotoxicity:	0.998	Hek293 Cytotoxicity:	0.895
BCF:	1.133 ? 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:	3.33 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.597 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.611 ? 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[17676899]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	1000.0	ug.mL-1	PMID[9834146]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	1000.0	ug.mL-1	PMID[23317013]
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	1000.0	ug.mL-1	PMID[18693761]
NPT4130	Organism	Lactobacillus rhamnosus	Lactobacillus rhamnosus	MIC	=	1000.0	ug.mL-1	PMID[9834146]
NPT4131	Organism	Bacillus licheniformis DSM 13=ATCC 14580	Bacillus licheniformis DSM 13=ATCC 14580	MIC	>	1000.0	ug.mL-1	PMID[25651042]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	1000.0	ug.mL-1	PMID[25651042]
NPT6635	Organism	Hanseniaspora guilliermondii	Hanseniaspora guilliermondii	MIC	=	12.5	ug.mL-1	PMID[23317013]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	25.0	ug.mL-1	PMID[18610999]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	25.0	ug.mL-1	PMID[18710917]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1000.0	ug.mL-1	PMID[23350733]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	1000.0	ug.mL-1	PMID[17676899]
NPT4128	Organism	Lactobacillus fermentum	Lactobacillus fermentum	MIC	=	1000.0	ug.mL-1	PMID[17676899]
NPT4129	Organism	Lactobacillus casei	Lactobacillus casei	MIC	=	1000.0	ug.mL-1	PMID[18693761]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	1000.0	ug.mL-1	PMID[9834146]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	1000.0	ug.mL-1	PMID[20405845]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	1000.0	ug.mL-1	PMID[25651042]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	>	1000.0	ug.mL-1	PMID[26083682]
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC	>	1000.0	ug.mL-1	PMID[26083682]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	250.0	ug.mL-1	PMID[23317013]
NPT923	Organism	Rhizopus oryzae	Rhizopus oryzae	MIC	=	125.0	ug.mL-1	PMID[23317013]
NPT4132	Organism	Setophoma terrestris	Setophoma terrestris	MIC	=	250.0	ug.mL-1	PMID[22245048]
NPT3086	Organism	Penicillium expansum	Penicillium expansum	MIC	=	500.0	ug.mL-1	PMID[23317013]
NPT5427	Organism	Hanseniaspora uvarum	Hanseniaspora uvarum	MIC	=	12.5	ug.mL-1	PMID[23317013]
NPT765	Organism	Schizosaccharomyces pombe	Schizosaccharomyces pombe	MIC	=	25.0	ug.mL-1	PMID[18610999]
NPT6379	Organism	Saccharomycodes ludwigii	Saccharomycodes ludwigii	MIC	=	12.5	ug.mL-1	PMID[18610999]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	1000.0	ug.mL-1	PMID[9834146]
NPT6533	Organism	Hanseniaspora vineae	Hanseniaspora vineae	MIC	=	12.5	ug.mL-1	PMID[23317013]
NPT6538	Organism	Hanseniaspora osmophila	Hanseniaspora osmophila	MIC	=	25.0	ug.mL-1	PMID[22245048]

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 NPC470864 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	29527
0.1-0.2	17459
0.2-0.3	2248
0.3-0.4	400
0.4-0.5	107
0.5-0.6	45
0.6-0.7	40
0.7-0.8	1
0.8-0.85	1
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9505	High Similarity	NPC470866
0.8889	High Similarity	NPC184617
0.8812	High Similarity	NPC116756
0.8654	High Similarity	NPC132080
0.8558	High Similarity	NPC470862
0.8365	Intermediate Similarity	NPC232037
0.7981	Intermediate Similarity	NPC97700
0.7981	Intermediate Similarity	NPC30856
0.7664	Intermediate Similarity	NPC470863
0.7523	Intermediate Similarity	NPC232611
0.7478	Intermediate Similarity	NPC220836
0.7431	Intermediate Similarity	NPC475625
0.74	Intermediate Similarity	NPC206003
0.74	Intermediate Similarity	NPC473610
0.7387	Intermediate Similarity	NPC476112
0.7387	Intermediate Similarity	NPC307534
0.7321	Intermediate Similarity	NPC84111
0.7321	Intermediate Similarity	NPC287483
0.7321	Intermediate Similarity	NPC470865
0.7281	Intermediate Similarity	NPC470867
0.7273	Intermediate Similarity	NPC234352
0.7238	Intermediate Similarity	NPC475351
0.7227	Intermediate Similarity	NPC263359
0.7217	Intermediate Similarity	NPC94086
0.7217	Intermediate Similarity	NPC473817
0.7172	Intermediate Similarity	NPC325828
0.7019	Intermediate Similarity	NPC107962
0.687	Remote Similarity	NPC233433
0.6789	Remote Similarity	NPC475643
0.6786	Remote Similarity	NPC115165
0.6783	Remote Similarity	NPC83137
0.672	Remote Similarity	NPC481190
0.6696	Remote Similarity	NPC98018
0.6696	Remote Similarity	NPC284104
0.6696	Remote Similarity	NPC103616
0.6667	Remote Similarity	NPC309278
0.6636	Remote Similarity	NPC125324
0.6635	Remote Similarity	NPC250393
0.6557	Remote Similarity	NPC210569
0.6522	Remote Similarity	NPC470861
0.6518	Remote Similarity	NPC51172
0.6518	Remote Similarity	NPC49032
0.6509	Remote Similarity	NPC107188
0.6475	Remote Similarity	NPC273002
0.6364	Remote Similarity	NPC481189
0.6316	Remote Similarity	NPC329727
0.6303	Remote Similarity	NPC477811
0.6279	Remote Similarity	NPC330026
0.6271	Remote Similarity	NPC92710
0.626	Remote Similarity	NPC473505
0.626	Remote Similarity	NPC329807
0.625	Remote Similarity	NPC473601
0.6239	Remote Similarity	NPC473518
0.6207	Remote Similarity	NPC475319
0.619	Remote Similarity	NPC297348
0.619	Remote Similarity	NPC249204
0.619	Remote Similarity	NPC48339
0.619	Remote Similarity	NPC141769
0.619	Remote Similarity	NPC477547
0.6182	Remote Similarity	NPC6295
0.6148	Remote Similarity	NPC262050
0.6142	Remote Similarity	NPC305771
0.6142	Remote Similarity	NPC94072
0.6142	Remote Similarity	NPC169816
0.6071	Remote Similarity	NPC160426
0.6055	Remote Similarity	NPC211354
0.6	Remote Similarity	NPC92890
0.5984	Remote Similarity	NPC31896
0.5926	Remote Similarity	NPC477451
0.5909	Remote Similarity	NPC19400
0.5906	Remote Similarity	NPC15918
0.5902	Remote Similarity	NPC92297
0.5891	Remote Similarity	NPC244431
0.5873	Remote Similarity	NPC477807
0.5812	Remote Similarity	NPC300557
0.5785	Remote Similarity	NPC194207
0.5785	Remote Similarity	NPC22779
0.5763	Remote Similarity	NPC128572
0.5693	Remote Similarity	NPC329820
0.5667	Remote Similarity	NPC51520
0.5667	Remote Similarity	NPC303069
0.5659	Remote Similarity	NPC79900
0.5645	Remote Similarity	NPC480553
0.5641	Remote Similarity	NPC602423
0.563	Remote Similarity	NPC151134
0.561	Remote Similarity	NPC108072
0.5596	Remote Similarity	NPC177834
0.5593	Remote Similarity	NPC477809
0.5556	Remote Similarity	NPC232054
0.5547	Remote Similarity	NPC248202
0.5517	Remote Similarity	NPC14704
0.5508	Remote Similarity	NPC485603
0.5484	Remote Similarity	NPC480554
0.5462	Remote Similarity	NPC477808
0.5426	Remote Similarity	NPC480556
0.5417	Remote Similarity	NPC471464
0.5417	Remote Similarity	NPC6806
0.5379	Remote Similarity	NPC208832
0.5372	Remote Similarity	NPC485604
0.5345	Remote Similarity	NPC470432
0.5345	Remote Similarity	NPC230507
0.5299	Remote Similarity	NPC195297
0.5276	Remote Similarity	NPC256983
0.5273	Remote Similarity	NPC485594
0.5268	Remote Similarity	NPC294686
0.5268	Remote Similarity	NPC291203
0.5268	Remote Similarity	NPC217205
0.5214	Remote Similarity	NPC485595
0.521	Remote Similarity	NPC485605
0.5149	Remote Similarity	NPC32707
0.5043	Remote Similarity	NPC264101
0.5043	Remote Similarity	NPC222731

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470864 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7973
0.1-0.2	1103
0.2-0.3	64
0.3-0.4	5
0.4-0.5	3
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7172	Intermediate Similarity	NPD8171	Phase 2
0.6182	Remote Similarity	NPD8170	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